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/G15.11-40-17630580/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.11-40-17630580/inputs/seq.fa: 1 curr_seq: _CAACACACCCACCCACCAGCCCCCAGCAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACACACCCACCCACCAGCCCCCAGCAUC 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................((.....))..._ nucl1: 19, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/G15.11-40-17630580/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.11-40-17630580/inputs/seq.fa: 1 curr_seq: _CAACACACCCACCCACCAGCCCCCAGCAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACACACCCACCCACCAGCCCCCAGCAUC 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................((.....))..._ nucl1: 19, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/G15.11-40-17630580/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.11-40-17630580/inputs/seq.fa: 1 curr_seq: _CAACACACCCACCCACCAGCCCCCAGCAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACACACCCACCCACCAGCCCCCAGCAUC 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................((.....))..._ nucl1: 19, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/G15.11-40-17630580/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.11-40-17630580/inputs/seq.fa: 1 curr_seq: _CAACACACCCACCCACCAGCCCCCAGCAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACACACCCACCCACCAGCCCCCAGCAUC 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................((.....))..._ nucl1: 19, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/G15.11-40-17630580/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.11-40-17630580/inputs/seq.fa: 1 curr_seq: _CAACACACCCACCCACCAGCCCCCAGCAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACACACCCACCCACCAGCCCCCAGCAUC 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................((.....))..._ nucl1: 19, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/G15.11-40-17630580/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.11-40-17630580/inputs/seq.fa: 1 curr_seq: _CAACACACCCACCCACCAGCCCCCAGCAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACACACCCACCCACCAGCCCCCAGCAUC 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................((.....))..._ nucl1: 19, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/G15.11-40-17630580/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.11-40-17630580/inputs/seq.fa: 1 curr_seq: _CAACACACCCACCCACCAGCCCCCAGCAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACACACCCACCCACCAGCCCCCAGCAUC 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................((.....))..._ nucl1: 19, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/G15.11-40-17630580/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.11-40-17630580/inputs/seq.fa: 1 curr_seq: _CAACACACCCACCCACCAGCCCCCAGCAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACACACCCACCCACCAGCCCCCAGCAUC 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................((.....))..._ nucl1: 19, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/G15.11-40-17630580/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.11-40-17630580/inputs/seq.fa: 1 curr_seq: _CAACACACCCACCCACCAGCCCCCAGCAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACACACCCACCCACCAGCCCCCAGCAUC 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................((.....))..._ nucl1: 19, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/G15.11-40-17630580/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.11-40-17630580/inputs/seq.fa: 1 curr_seq: _CAACACACCCACCCACCAGCCCCCAGCAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACACACCCACCCACCAGCCCCCAGCAUC 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................((.....))..._ nucl1: 19, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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: -63.289345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.289345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.613494 (E_RNA) where: Base-Base interactions energy: 0.800 where: short stacking energy: 0.800 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 47.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -63.289345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.289345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.613494 (E_RNA) where: Base-Base interactions energy: 0.800 where: short stacking energy: 0.800 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 47.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -63.289345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.289345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.613494 (E_RNA) where: Base-Base interactions energy: 0.800 where: short stacking energy: 0.800 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 47.324 (S_DIST_RNA) chem. 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: -63.289345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.289345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.613494 (E_RNA) where: Base-Base interactions energy: 0.800 where: short stacking energy: 0.800 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 47.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -63.289345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.289345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.613494 (E_RNA) where: Base-Base interactions energy: 0.800 where: short stacking energy: 0.800 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 47.324 (S_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: -63.289345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.289345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.613494 (E_RNA) where: Base-Base interactions energy: 0.800 where: short stacking energy: 0.800 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 47.324 (S_DIST_RNA) chem. 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: -63.289345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.289345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.613494 (E_RNA) where: Base-Base interactions energy: 0.800 where: short stacking energy: 0.800 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 47.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -63.289345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.289345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.613494 (E_RNA) where: Base-Base interactions energy: 0.800 where: short stacking energy: 0.800 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 47.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -63.289345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.289345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.613494 (E_RNA) where: Base-Base interactions energy: 0.800 where: short stacking energy: 0.800 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 47.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -63.289345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.289345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.613494 (E_RNA) where: Base-Base interactions energy: 0.800 where: short stacking energy: 0.800 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 47.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -209.788192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.788192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.865443 (E_RNA) where: Base-Base interactions energy: -113.308 where: short stacking energy: -87.070 Base-Backbone interact. energy: 0.673 local terms energy: -98.231214 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -201.892965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.892965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.892965 (E_RNA) where: Base-Base interactions energy: -107.749 where: short stacking energy: -77.487 Base-Backbone interact. energy: 1.194 local terms energy: -95.337813 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -18.326 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: -176.671580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.671580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.733651 (E_RNA) where: Base-Base interactions energy: -90.209 where: short stacking energy: -61.331 Base-Backbone interact. energy: -0.175 local terms energy: -86.349012 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -14.382 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -166.622985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.622985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.695580 (E_RNA) where: Base-Base interactions energy: -86.530 where: short stacking energy: -57.520 Base-Backbone interact. energy: -0.116 local terms energy: -80.049755 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -8.421 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -149.950512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.950512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.476049 (E_RNA) where: Base-Base interactions energy: -71.961 where: short stacking energy: -49.795 Base-Backbone interact. energy: -0.107 local terms energy: -79.408664 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -11.433 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -165.507815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.507815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.507815 (E_RNA) where: Base-Base interactions energy: -86.656 where: short stacking energy: -56.464 Base-Backbone interact. energy: -0.161 local terms energy: -78.690341 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -12.380 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: -162.003674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.003674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.003674 (E_RNA) where: Base-Base interactions energy: -82.310 where: short stacking energy: -53.440 Base-Backbone interact. energy: -0.231 local terms energy: -79.462853 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -10.477 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: -163.075991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.075991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.075991 (E_RNA) where: Base-Base interactions energy: -90.254 where: short stacking energy: -50.949 Base-Backbone interact. energy: 0.757 local terms energy: -73.579112 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -6.343 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: -141.127127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.127127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.184091 (E_RNA) where: Base-Base interactions energy: -83.803 where: short stacking energy: -43.105 Base-Backbone interact. energy: 0.132 local terms energy: -57.513263 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -0.691 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -109.855228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.855228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.427042 (E_RNA) where: Base-Base interactions energy: -47.356 where: short stacking energy: -32.723 Base-Backbone interact. energy: 0.988 local terms energy: -67.059455 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: 0.289 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -197.690356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.690356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.488645 (E_RNA) where: Base-Base interactions energy: -109.303 where: short stacking energy: -80.444 Base-Backbone interact. energy: -0.145 local terms energy: -90.040266 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -17.945 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -223.071997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.071997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.102474 (E_RNA) where: Base-Base interactions energy: -127.732 where: short stacking energy: -86.411 Base-Backbone interact. energy: -0.075 local terms energy: -95.295653 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -214.609783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.609783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.609783 (E_RNA) where: Base-Base interactions energy: -119.228 where: short stacking energy: -74.632 Base-Backbone interact. energy: -0.906 local terms energy: -94.476355 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -18.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -174.372220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.372220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.398309 (E_RNA) where: Base-Base interactions energy: -92.742 where: short stacking energy: -57.024 Base-Backbone interact. energy: -0.573 local terms energy: -81.083043 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -9.181 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -144.446224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.446224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.588194 (E_RNA) where: Base-Base interactions energy: -67.592 where: short stacking energy: -60.088 Base-Backbone interact. energy: -0.295 local terms energy: -79.701594 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -11.260 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -182.062634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.062634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.062634 (E_RNA) where: Base-Base interactions energy: -98.222 where: short stacking energy: -60.125 Base-Backbone interact. energy: 0.195 local terms energy: -84.035933 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -13.521 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: -145.880240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.880240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.880240 (E_RNA) where: Base-Base interactions energy: -72.504 where: short stacking energy: -41.851 Base-Backbone interact. energy: 0.749 local terms energy: -74.124438 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -8.742 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: 3 Temperature: 1.250000 Total energy: -148.759860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.759860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.792617 (E_RNA) where: Base-Base interactions energy: -79.784 where: short stacking energy: -49.342 Base-Backbone interact. energy: -0.138 local terms energy: -68.870658 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -142.806024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.806024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.808256 (E_RNA) where: Base-Base interactions energy: -69.970 where: short stacking energy: -40.277 Base-Backbone interact. energy: -0.147 local terms energy: -72.691406 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -7.320 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. 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: -141.169656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.169656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.198144 (E_RNA) where: Base-Base interactions energy: -66.430 where: short stacking energy: -35.883 Base-Backbone interact. energy: -0.260 local terms energy: -74.508604 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -5.762 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -230.070384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.070384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.085807 (E_RNA) where: Base-Base interactions energy: -124.206 where: short stacking energy: -84.785 Base-Backbone interact. energy: 0.297 local terms energy: -106.176765 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -188.993691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.993691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.926949 (E_RNA) where: Base-Base interactions energy: -102.591 where: short stacking energy: -82.879 Base-Backbone interact. energy: -0.081 local terms energy: -89.254883 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -17.864 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -190.744039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.744039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.931580 (E_RNA) where: Base-Base interactions energy: -104.962 where: short stacking energy: -69.436 Base-Backbone interact. energy: -0.102 local terms energy: -85.866965 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -14.850 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -215.970165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.970165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.970165 (E_RNA) where: Base-Base interactions energy: -118.582 where: short stacking energy: -69.672 Base-Backbone interact. energy: -0.430 local terms energy: -96.957841 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -16.685 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: -186.669699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.669699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.928860 (E_RNA) where: Base-Base interactions energy: -102.686 where: short stacking energy: -58.200 Base-Backbone interact. energy: -0.022 local terms energy: -84.220108 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -12.599 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -136.936596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.936596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.518514 (E_RNA) where: Base-Base interactions energy: -60.256 where: short stacking energy: -49.758 Base-Backbone interact. energy: -0.222 local terms energy: -78.040820 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -6.560 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -152.128757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.128757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.144071 (E_RNA) where: Base-Base interactions energy: -74.324 where: short stacking energy: -48.821 Base-Backbone interact. energy: 0.444 local terms energy: -78.263381 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -8.382 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -151.007274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.007274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.045058 (E_RNA) where: Base-Base interactions energy: -78.212 where: short stacking energy: -44.567 Base-Backbone interact. energy: -0.032 local terms energy: -72.802005 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -5.656 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -143.786268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.786268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.989417 (E_RNA) where: Base-Base interactions energy: -70.885 where: short stacking energy: -38.956 Base-Backbone interact. energy: -0.147 local terms energy: -72.957155 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -4.978 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -131.425478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.425478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.508433 (E_RNA) where: Base-Base interactions energy: -64.309 where: short stacking energy: -46.799 Base-Backbone interact. energy: -0.905 local terms energy: -67.294444 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -6.957 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -236.187048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.187048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.187549 (E_RNA) where: Base-Base interactions energy: -134.287 where: short stacking energy: -93.390 Base-Backbone interact. energy: -0.041 local terms energy: -101.859735 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -22.600 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -209.742602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.742602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.742602 (E_RNA) where: Base-Base interactions energy: -114.446 where: short stacking energy: -76.993 Base-Backbone interact. energy: -0.166 local terms energy: -95.130719 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -18.109 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -169.043068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.043068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.334714 (E_RNA) where: Base-Base interactions energy: -88.518 where: short stacking energy: -66.901 Base-Backbone interact. energy: -0.175 local terms energy: -83.641961 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -17.013 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -195.037300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.037300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.037300 (E_RNA) where: Base-Base interactions energy: -106.947 where: short stacking energy: -64.461 Base-Backbone interact. energy: -0.017 local terms energy: -88.072905 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -16.506 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: 5 Temperature: 1.100000 Total energy: -183.957623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.957623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.125796 (E_RNA) where: Base-Base interactions energy: -99.794 where: short stacking energy: -57.229 Base-Backbone interact. energy: 1.331 local terms energy: -85.662759 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -12.924 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -165.253125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.253125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.253125 (E_RNA) where: Base-Base interactions energy: -90.789 where: short stacking energy: -59.426 Base-Backbone interact. energy: -0.236 local terms energy: -74.227500 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -9.578 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: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -125.727971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.727971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.594756 (E_RNA) where: Base-Base interactions energy: -54.167 where: short stacking energy: -41.134 Base-Backbone interact. energy: -0.751 local terms energy: -71.676888 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -7.388 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -155.941608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.941608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.087505 (E_RNA) where: Base-Base interactions energy: -74.412 where: short stacking energy: -45.142 Base-Backbone interact. energy: -0.290 local terms energy: -81.386265 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -10.979 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -155.978881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.978881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.060287 (E_RNA) where: Base-Base interactions energy: -86.733 where: short stacking energy: -45.507 Base-Backbone interact. energy: -0.279 local terms energy: -69.048104 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -137.264919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.264919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.264919 (E_RNA) where: Base-Base interactions energy: -64.209 where: short stacking energy: -39.157 Base-Backbone interact. energy: -0.276 local terms energy: -72.780391 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -6.202 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: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -232.855919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.855919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.855919 (E_RNA) where: Base-Base interactions energy: -130.240 where: short stacking energy: -84.519 Base-Backbone interact. energy: -0.033 local terms energy: -102.582993 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -20.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -188.018327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.018327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.056601 (E_RNA) where: Base-Base interactions energy: -98.966 where: short stacking energy: -65.778 Base-Backbone interact. energy: -0.158 local terms energy: -88.933025 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -12.607 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -216.105740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.105740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.105740 (E_RNA) where: Base-Base interactions energy: -121.690 where: short stacking energy: -83.020 Base-Backbone interact. energy: 0.116 local terms energy: -94.531391 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -24.264 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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -161.940908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.940908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.533124 (E_RNA) where: Base-Base interactions energy: -83.158 where: short stacking energy: -53.711 Base-Backbone interact. energy: -0.034 local terms energy: -80.341638 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -7.370 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -165.779445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.779445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.819072 (E_RNA) where: Base-Base interactions energy: -95.640 where: short stacking energy: -52.327 Base-Backbone interact. energy: -0.544 local terms energy: -69.635302 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -3.803 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -179.421493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.421493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.496988 (E_RNA) where: Base-Base interactions energy: -98.493 where: short stacking energy: -63.563 Base-Backbone interact. energy: 2.725 local terms energy: -83.729141 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -13.859 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -151.439065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.439065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.468775 (E_RNA) where: Base-Base interactions energy: -79.398 where: short stacking energy: -48.285 Base-Backbone interact. energy: 0.343 local terms energy: -72.413255 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -7.343 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -145.639759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.639759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.639759 (E_RNA) where: Base-Base interactions energy: -83.849 where: short stacking energy: -53.738 Base-Backbone interact. energy: -0.167 local terms energy: -61.623839 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -11.782 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -4.232 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: 6 Temperature: 1.300000 Total energy: -142.668392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.668392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.693617 (E_RNA) where: Base-Base interactions energy: -65.382 where: short stacking energy: -39.138 Base-Backbone interact. energy: -0.180 local terms energy: -77.131911 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -4.963 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -136.261866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.261866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.385953 (E_RNA) where: Base-Base interactions energy: -65.991 where: short stacking energy: -40.058 Base-Backbone interact. energy: -0.221 local terms energy: -70.173542 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -5.825 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -244.826098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.826098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.872581 (E_RNA) where: Base-Base interactions energy: -137.984 where: short stacking energy: -90.861 Base-Backbone interact. energy: -0.082 local terms energy: -106.806197 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -28.866 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -217.136330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.136330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.284338 (E_RNA) where: Base-Base interactions energy: -118.632 where: short stacking energy: -69.188 Base-Backbone interact. energy: 0.146 local terms energy: -98.798360 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -174.822858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.822858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.822858 (E_RNA) where: Base-Base interactions energy: -85.248 where: short stacking energy: -51.378 Base-Backbone interact. energy: -0.235 local terms energy: -89.339450 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -13.140 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: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -168.711532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.711532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.717372 (E_RNA) where: Base-Base interactions energy: -83.766 where: short stacking energy: -56.151 Base-Backbone interact. energy: -0.535 local terms energy: -84.416195 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -12.652 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -159.300899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.300899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.938772 (E_RNA) where: Base-Base interactions energy: -79.602 where: short stacking energy: -66.756 Base-Backbone interact. energy: -0.405 local terms energy: -82.932487 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -9.891 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -169.181808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.181808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.216011 (E_RNA) where: Base-Base interactions energy: -98.180 where: short stacking energy: -64.254 Base-Backbone interact. energy: 0.177 local terms energy: -71.213321 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -11.512 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -8.808 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -167.516853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.516853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.524955 (E_RNA) where: Base-Base interactions energy: -85.257 where: short stacking energy: -50.592 Base-Backbone interact. energy: -0.150 local terms energy: -82.118176 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -11.968 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -145.163041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.163041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.163041 (E_RNA) where: Base-Base interactions energy: -83.913 where: short stacking energy: -56.762 Base-Backbone interact. energy: 0.139 local terms energy: -61.388840 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -10.971 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -4.296 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: -134.732181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.732181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.198107 (E_RNA) where: Base-Base interactions energy: -65.426 where: short stacking energy: -35.296 Base-Backbone interact. energy: -0.187 local terms energy: -69.585552 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -4.041 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -127.059082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.059082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.093719 (E_RNA) where: Base-Base interactions energy: -59.341 where: short stacking energy: -25.919 Base-Backbone interact. energy: 0.363 local terms energy: -68.115950 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -2.317 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -232.411927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.411927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.435009 (E_RNA) where: Base-Base interactions energy: -122.265 where: short stacking energy: -85.251 Base-Backbone interact. energy: -0.026 local terms energy: -110.144633 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -22.943 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -227.537721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.537721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.562791 (E_RNA) where: Base-Base interactions energy: -131.384 where: short stacking energy: -88.432 Base-Backbone interact. energy: -0.024 local terms energy: -96.154587 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -25.863 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -202.654360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.654360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.654360 (E_RNA) where: Base-Base interactions energy: -109.786 where: short stacking energy: -67.920 Base-Backbone interact. energy: -0.163 local terms energy: -92.705488 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -14.144 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: 8 Temperature: 1.050000 Total energy: -179.897341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.897341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.967527 (E_RNA) where: Base-Base interactions energy: -90.291 where: short stacking energy: -65.250 Base-Backbone interact. energy: 2.701 local terms energy: -92.377513 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -151.094484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.094484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.574323 (E_RNA) where: Base-Base interactions energy: -71.143 where: short stacking energy: -48.730 Base-Backbone interact. energy: -0.159 local terms energy: -81.272065 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -8.779 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -159.559007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.559007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.560698 (E_RNA) where: Base-Base interactions energy: -77.292 where: short stacking energy: -49.146 Base-Backbone interact. energy: -0.793 local terms energy: -81.475892 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -10.397 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -165.420094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.420094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.420094 (E_RNA) where: Base-Base interactions energy: -85.564 where: short stacking energy: -45.983 Base-Backbone interact. energy: 0.176 local terms energy: -80.032138 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -11.594 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: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -149.832072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.832072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.832072 (E_RNA) where: Base-Base interactions energy: -71.438 where: short stacking energy: -43.173 Base-Backbone interact. energy: -0.818 local terms energy: -77.576215 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -6.403 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: 8 Temperature: 1.300000 Total energy: -134.956956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.956956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.956956 (E_RNA) where: Base-Base interactions energy: -69.056 where: short stacking energy: -40.505 Base-Backbone interact. energy: -0.513 local terms energy: -65.388021 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: 0.820 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: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -140.673566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.673566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.673566 (E_RNA) where: Base-Base interactions energy: -69.164 where: short stacking energy: -40.388 Base-Backbone interact. energy: -0.523 local terms energy: -70.986123 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -6.618 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -227.544286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.544286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.544286 (E_RNA) where: Base-Base interactions energy: -122.481 where: short stacking energy: -75.479 Base-Backbone interact. energy: -0.785 local terms energy: -104.278900 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -19.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -212.403791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.403791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.505341 (E_RNA) where: Base-Base interactions energy: -116.663 where: short stacking energy: -76.388 Base-Backbone interact. energy: -0.069 local terms energy: -95.773467 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -19.888 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -217.356121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.356121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.390612 (E_RNA) where: Base-Base interactions energy: -114.399 where: short stacking energy: -75.649 Base-Backbone interact. energy: -0.034 local terms energy: -102.957239 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -25.832 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -169.321489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.321489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.602382 (E_RNA) where: Base-Base interactions energy: -73.868 where: short stacking energy: -61.766 Base-Backbone interact. energy: 0.581 local terms energy: -97.315656 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -14.714 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -176.562826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.562826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.587944 (E_RNA) where: Base-Base interactions energy: -95.122 where: short stacking energy: -62.704 Base-Backbone interact. energy: -0.351 local terms energy: -81.115001 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -4.920 tors. eta vs tors. theta energy: -12.050 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -176.789318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.789318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.789318 (E_RNA) where: Base-Base interactions energy: -101.755 where: short stacking energy: -63.889 Base-Backbone interact. energy: -0.067 local terms energy: -74.967154 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -2.686 tors. eta vs tors. theta energy: -12.026 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: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -163.037919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.037919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.051198 (E_RNA) where: Base-Base interactions energy: -83.547 where: short stacking energy: -51.551 Base-Backbone interact. energy: -0.264 local terms energy: -79.239337 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -7.893 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -158.359186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.359186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.359186 (E_RNA) where: Base-Base interactions energy: -85.558 where: short stacking energy: -39.477 Base-Backbone interact. energy: 0.261 local terms energy: -73.062129 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -5.132 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: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -138.882010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.882010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.017135 (E_RNA) where: Base-Base interactions energy: -73.531 where: short stacking energy: -34.711 Base-Backbone interact. energy: 0.372 local terms energy: -65.857913 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -7.367 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -136.731411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.731411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.739908 (E_RNA) where: Base-Base interactions energy: -68.804 where: short stacking energy: -40.123 Base-Backbone interact. energy: -0.156 local terms energy: -67.779352 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -1.160 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -227.371075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.371075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.371075 (E_RNA) where: Base-Base interactions energy: -129.417 where: short stacking energy: -86.367 Base-Backbone interact. energy: -0.009 local terms energy: -97.945283 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -211.449103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.449103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.512948 (E_RNA) where: Base-Base interactions energy: -121.788 where: short stacking energy: -83.367 Base-Backbone interact. energy: -0.037 local terms energy: -89.687977 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -18.352 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -173.179769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.179769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.758651 (E_RNA) where: Base-Base interactions energy: -81.125 where: short stacking energy: -65.927 Base-Backbone interact. energy: -0.092 local terms energy: -93.541615 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -16.496 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -196.441808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.441808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.491012 (E_RNA) where: Base-Base interactions energy: -109.769 where: short stacking energy: -66.693 Base-Backbone interact. energy: -0.163 local terms energy: -86.558995 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -17.622 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -176.190009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.190009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.190009 (E_RNA) where: Base-Base interactions energy: -95.407 where: short stacking energy: -61.786 Base-Backbone interact. energy: -0.147 local terms energy: -80.635914 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -15.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -155.745027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.745027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.801723 (E_RNA) where: Base-Base interactions energy: -81.000 where: short stacking energy: -52.054 Base-Backbone interact. energy: 0.236 local terms energy: -75.037202 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -5.805 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -185.816350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.816350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.816350 (E_RNA) where: Base-Base interactions energy: -98.229 where: short stacking energy: -56.699 Base-Backbone interact. energy: -0.172 local terms energy: -87.415161 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -15.835 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: 10 Temperature: 1.250000 Total energy: -156.701251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.701251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.743505 (E_RNA) where: Base-Base interactions energy: -91.410 where: short stacking energy: -54.064 Base-Backbone interact. energy: -0.164 local terms energy: -65.169353 where: bonds (distance) C4'-P energy: -10.696 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -10.179 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -141.744178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.744178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.749835 (E_RNA) where: Base-Base interactions energy: -74.059 where: short stacking energy: -44.463 Base-Backbone interact. energy: -0.072 local terms energy: -67.619388 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -8.450 Dist. restrs. and SS energy: 0.006 (S_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: 10 Temperature: 1.350000 Total energy: -146.317136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.317136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.317136 (E_RNA) where: Base-Base interactions energy: -81.100 where: short stacking energy: -49.407 Base-Backbone interact. energy: -0.121 local terms energy: -65.096222 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: -10.638 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: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -244.484174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.484174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.500013 (E_RNA) where: Base-Base interactions energy: -138.284 where: short stacking energy: -93.002 Base-Backbone interact. energy: -0.503 local terms energy: -105.713181 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -212.555632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.555632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.625287 (E_RNA) where: Base-Base interactions energy: -118.685 where: short stacking energy: -77.711 Base-Backbone interact. energy: 0.238 local terms energy: -94.178432 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -16.696 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -179.824666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.824666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.912782 (E_RNA) where: Base-Base interactions energy: -90.539 where: short stacking energy: -79.421 Base-Backbone interact. energy: -0.283 local terms energy: -92.090719 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -209.810013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.810013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.929183 (E_RNA) where: Base-Base interactions energy: -116.661 where: short stacking energy: -78.637 Base-Backbone interact. energy: -0.066 local terms energy: -93.202271 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -165.975805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.975805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.002888 (E_RNA) where: Base-Base interactions energy: -82.445 where: short stacking energy: -54.260 Base-Backbone interact. energy: 1.798 local terms energy: -85.355928 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -12.280 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -166.332488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.332488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.532817 (E_RNA) where: Base-Base interactions energy: -84.859 where: short stacking energy: -54.462 Base-Backbone interact. energy: 1.892 local terms energy: -83.565926 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -13.208 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -161.628233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.628233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.632794 (E_RNA) where: Base-Base interactions energy: -82.688 where: short stacking energy: -46.829 Base-Backbone interact. energy: -0.386 local terms energy: -78.558427 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -5.064 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -148.407536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.407536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.411417 (E_RNA) where: Base-Base interactions energy: -80.644 where: short stacking energy: -47.232 Base-Backbone interact. energy: -0.281 local terms energy: -67.486544 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -3.465 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -156.942135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.942135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.950181 (E_RNA) where: Base-Base interactions energy: -80.703 where: short stacking energy: -45.516 Base-Backbone interact. energy: -0.047 local terms energy: -76.200760 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -5.757 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -133.914536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.914536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.921271 (E_RNA) where: Base-Base interactions energy: -69.969 where: short stacking energy: -37.272 Base-Backbone interact. energy: -0.114 local terms energy: -63.838806 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -5.145 tors. eta vs tors. theta energy: -2.712 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -242.683553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.683553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.683553 (E_RNA) where: Base-Base interactions energy: -137.237 where: short stacking energy: -89.025 Base-Backbone interact. energy: -0.038 local terms energy: -105.408388 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -23.313 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: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -228.067013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.067013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.370532 (E_RNA) where: Base-Base interactions energy: -123.892 where: short stacking energy: -82.989 Base-Backbone interact. energy: -0.247 local terms energy: -104.231520 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -212.569343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.569343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.569343 (E_RNA) where: Base-Base interactions energy: -112.375 where: short stacking energy: -77.326 Base-Backbone interact. energy: -0.163 local terms energy: -100.031584 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -25.469 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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -171.206001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.206001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.389683 (E_RNA) where: Base-Base interactions energy: -81.331 where: short stacking energy: -56.479 Base-Backbone interact. energy: -0.175 local terms energy: -89.883758 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -13.791 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -177.737401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.737401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.739958 (E_RNA) where: Base-Base interactions energy: -98.898 where: short stacking energy: -55.817 Base-Backbone interact. energy: -0.191 local terms energy: -78.651156 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -10.595 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -176.979597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.979597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.979597 (E_RNA) where: Base-Base interactions energy: -103.589 where: short stacking energy: -64.701 Base-Backbone interact. energy: 5.831 local terms energy: -79.221516 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -13.926 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: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -153.486918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.486918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.624973 (E_RNA) where: Base-Base interactions energy: -72.855 where: short stacking energy: -42.666 Base-Backbone interact. energy: -0.275 local terms energy: -80.495272 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -8.691 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -149.847962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.847962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.847962 (E_RNA) where: Base-Base interactions energy: -79.391 where: short stacking energy: -45.160 Base-Backbone interact. energy: -0.163 local terms energy: -70.294327 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -9.249 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: 12 Temperature: 1.300000 Total energy: -163.333383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.333383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.365850 (E_RNA) where: Base-Base interactions energy: -89.581 where: short stacking energy: -52.612 Base-Backbone interact. energy: -0.207 local terms energy: -73.577759 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -9.010 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -135.439598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.439598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.517970 (E_RNA) where: Base-Base interactions energy: -64.860 where: short stacking energy: -36.783 Base-Backbone interact. energy: 0.194 local terms energy: -70.851686 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -5.252 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -235.020874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.020874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.020874 (E_RNA) where: Base-Base interactions energy: -130.618 where: short stacking energy: -90.447 Base-Backbone interact. energy: -0.026 local terms energy: -104.377686 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -19.608 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: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -216.066936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.066936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.076838 (E_RNA) where: Base-Base interactions energy: -117.835 where: short stacking energy: -71.229 Base-Backbone interact. energy: 0.054 local terms energy: -98.296254 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -21.468 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -204.497202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.497202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.537371 (E_RNA) where: Base-Base interactions energy: -102.239 where: short stacking energy: -77.180 Base-Backbone interact. energy: -0.115 local terms energy: -102.183295 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -205.874105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.874105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.898653 (E_RNA) where: Base-Base interactions energy: -113.517 where: short stacking energy: -66.861 Base-Backbone interact. energy: -0.182 local terms energy: -92.199097 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -21.882 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -184.508003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.508003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.591040 (E_RNA) where: Base-Base interactions energy: -90.991 where: short stacking energy: -56.130 Base-Backbone interact. energy: -0.783 local terms energy: -92.817157 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -9.473 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -177.874921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.874921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.108067 (E_RNA) where: Base-Base interactions energy: -106.752 where: short stacking energy: -60.135 Base-Backbone interact. energy: -0.060 local terms energy: -71.296006 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -12.689 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -179.635522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.635522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.637592 (E_RNA) where: Base-Base interactions energy: -96.992 where: short stacking energy: -53.388 Base-Backbone interact. energy: -0.244 local terms energy: -82.401837 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -8.598 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -152.542492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.542492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.646751 (E_RNA) where: Base-Base interactions energy: -86.140 where: short stacking energy: -54.659 Base-Backbone interact. energy: 0.001 local terms energy: -66.508040 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -6.578 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -159.346049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.346049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.475927 (E_RNA) where: Base-Base interactions energy: -81.006 where: short stacking energy: -59.615 Base-Backbone interact. energy: -1.119 local terms energy: -77.350771 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -8.163 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -147.828855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.828855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.864641 (E_RNA) where: Base-Base interactions energy: -76.691 where: short stacking energy: -39.450 Base-Backbone interact. energy: -0.336 local terms energy: -70.838253 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -7.030 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -242.093362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.093362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.123385 (E_RNA) where: Base-Base interactions energy: -139.744 where: short stacking energy: -90.338 Base-Backbone interact. energy: -0.035 local terms energy: -102.344674 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -26.323 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -202.893797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.893797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.893797 (E_RNA) where: Base-Base interactions energy: -111.168 where: short stacking energy: -68.280 Base-Backbone interact. energy: -0.177 local terms energy: -91.549180 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -12.174 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: 14 Temperature: 1.000000 Total energy: -209.710512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.710512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.710512 (E_RNA) where: Base-Base interactions energy: -111.810 where: short stacking energy: -74.227 Base-Backbone interact. energy: -0.091 local terms energy: -97.809072 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -17.965 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: -211.570971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.570971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.609828 (E_RNA) where: Base-Base interactions energy: -118.919 where: short stacking energy: -77.564 Base-Backbone interact. energy: -0.249 local terms energy: -92.442143 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -21.104 Dist. restrs. and SS energy: 0.039 (S_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: 14 Temperature: 1.100000 Total energy: -177.475376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.475376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.499145 (E_RNA) where: Base-Base interactions energy: -90.405 where: short stacking energy: -66.170 Base-Backbone interact. energy: -0.326 local terms energy: -86.768146 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -15.719 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -171.906010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.906010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.906010 (E_RNA) where: Base-Base interactions energy: -96.703 where: short stacking energy: -67.200 Base-Backbone interact. energy: 1.143 local terms energy: -76.345795 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -13.087 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: 14 Temperature: 1.200000 Total energy: -173.087022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.087022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.145078 (E_RNA) where: Base-Base interactions energy: -96.142 where: short stacking energy: -52.801 Base-Backbone interact. energy: -0.234 local terms energy: -76.769607 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -12.249 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -12.814 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -142.242806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.242806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.430215 (E_RNA) where: Base-Base interactions energy: -72.590 where: short stacking energy: -43.349 Base-Backbone interact. energy: -0.226 local terms energy: -69.613395 where: bonds (distance) C4'-P energy: -8.771 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -6.772 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -145.333270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.333270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.333270 (E_RNA) where: Base-Base interactions energy: -74.301 where: short stacking energy: -35.991 Base-Backbone interact. energy: -0.359 local terms energy: -70.672904 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -0.726 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -131.765527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.765527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.769200 (E_RNA) where: Base-Base interactions energy: -67.119 where: short stacking energy: -37.157 Base-Backbone interact. energy: 0.856 local terms energy: -65.505793 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -3.938 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -216.620842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.620842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.767253 (E_RNA) where: Base-Base interactions energy: -121.431 where: short stacking energy: -70.220 Base-Backbone interact. energy: -0.083 local terms energy: -95.253421 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -16.968 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -201.660750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.660750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.660750 (E_RNA) where: Base-Base interactions energy: -107.247 where: short stacking energy: -74.628 Base-Backbone interact. energy: 0.012 local terms energy: -94.425377 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -18.683 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: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -205.142601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.142601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.159763 (E_RNA) where: Base-Base interactions energy: -117.757 where: short stacking energy: -75.090 Base-Backbone interact. energy: -0.229 local terms energy: -87.174087 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -18.265 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -189.826582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.826582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.826582 (E_RNA) where: Base-Base interactions energy: -102.906 where: short stacking energy: -66.168 Base-Backbone interact. energy: -0.207 local terms energy: -86.712975 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -16.232 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: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -202.398252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.398252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.540637 (E_RNA) where: Base-Base interactions energy: -114.976 where: short stacking energy: -68.667 Base-Backbone interact. energy: -0.078 local terms energy: -87.486854 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -6.038 tors. eta vs tors. theta energy: -21.002 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -173.305865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.305865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.710895 (E_RNA) where: Base-Base interactions energy: -96.799 where: short stacking energy: -53.293 Base-Backbone interact. energy: -0.434 local terms energy: -76.477628 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -9.839 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -145.388717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.388717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.481656 (E_RNA) where: Base-Base interactions energy: -69.512 where: short stacking energy: -47.321 Base-Backbone interact. energy: 0.775 local terms energy: -76.745270 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -165.196597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.196597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.259988 (E_RNA) where: Base-Base interactions energy: -90.806 where: short stacking energy: -54.104 Base-Backbone interact. energy: -0.050 local terms energy: -74.403574 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -12.708 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -139.226230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.226230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.226338 (E_RNA) where: Base-Base interactions energy: -72.284 where: short stacking energy: -47.555 Base-Backbone interact. energy: 1.711 local terms energy: -68.654219 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -7.211 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: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -141.570950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.570950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.590107 (E_RNA) where: Base-Base interactions energy: -72.014 where: short stacking energy: -46.308 Base-Backbone interact. energy: -0.165 local terms energy: -69.411077 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -13.967 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -235.149001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.149001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.203597 (E_RNA) where: Base-Base interactions energy: -132.788 where: short stacking energy: -89.054 Base-Backbone interact. energy: -0.038 local terms energy: -102.377778 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -221.665520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.665520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.891810 (E_RNA) where: Base-Base interactions energy: -126.802 where: short stacking energy: -78.793 Base-Backbone interact. energy: -0.063 local terms energy: -95.027020 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -216.768282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.768282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.768282 (E_RNA) where: Base-Base interactions energy: -128.327 where: short stacking energy: -76.121 Base-Backbone interact. energy: -0.079 local terms energy: -88.362218 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -21.323 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -205.092121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.092121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.152103 (E_RNA) where: Base-Base interactions energy: -115.733 where: short stacking energy: -75.512 Base-Backbone interact. energy: -0.044 local terms energy: -89.375830 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -191.864988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.864988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.864988 (E_RNA) where: Base-Base interactions energy: -113.845 where: short stacking energy: -67.387 Base-Backbone interact. energy: -0.590 local terms energy: -77.430045 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -11.966 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: 16 Temperature: 1.150000 Total energy: -181.132099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.132099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.222705 (E_RNA) where: Base-Base interactions energy: -98.629 where: short stacking energy: -61.815 Base-Backbone interact. energy: 1.054 local terms energy: -83.647640 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -17.187 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -161.334294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.334294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.366684 (E_RNA) where: Base-Base interactions energy: -81.036 where: short stacking energy: -52.049 Base-Backbone interact. energy: -0.083 local terms energy: -80.247907 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -14.787 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -158.011908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.011908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.081919 (E_RNA) where: Base-Base interactions energy: -84.537 where: short stacking energy: -47.570 Base-Backbone interact. energy: -0.261 local terms energy: -73.284509 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -7.752 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -150.534310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.534310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.534310 (E_RNA) where: Base-Base interactions energy: -76.760 where: short stacking energy: -37.087 Base-Backbone interact. energy: 1.502 local terms energy: -75.275862 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: 1.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -125.215384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.215384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.215384 (E_RNA) where: Base-Base interactions energy: -60.111 where: short stacking energy: -29.328 Base-Backbone interact. energy: -0.084 local terms energy: -65.020596 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: 0.982 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: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -216.356776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.356776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.369738 (E_RNA) where: Base-Base interactions energy: -118.291 where: short stacking energy: -78.121 Base-Backbone interact. energy: -0.350 local terms energy: -97.729446 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -19.752 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -229.202695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.202695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.202695 (E_RNA) where: Base-Base interactions energy: -126.945 where: short stacking energy: -82.520 Base-Backbone interact. energy: -0.813 local terms energy: -101.444432 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -24.697 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: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -209.111166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.111166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.183446 (E_RNA) where: Base-Base interactions energy: -106.770 where: short stacking energy: -62.503 Base-Backbone interact. energy: -0.129 local terms energy: -102.284239 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -210.941572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.941572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.941572 (E_RNA) where: Base-Base interactions energy: -115.194 where: short stacking energy: -66.681 Base-Backbone interact. energy: -0.392 local terms energy: -95.355310 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -183.829336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.829336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.870630 (E_RNA) where: Base-Base interactions energy: -93.949 where: short stacking energy: -50.132 Base-Backbone interact. energy: -0.414 local terms energy: -89.508026 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -12.742 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -163.513101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.513101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.534088 (E_RNA) where: Base-Base interactions energy: -83.219 where: short stacking energy: -52.351 Base-Backbone interact. energy: -0.389 local terms energy: -79.925992 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -15.619 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -171.299115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.299115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.310663 (E_RNA) where: Base-Base interactions energy: -88.101 where: short stacking energy: -54.359 Base-Backbone interact. energy: -0.399 local terms energy: -82.810775 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -12.390 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -157.042329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.042329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.042329 (E_RNA) where: Base-Base interactions energy: -83.181 where: short stacking energy: -54.798 Base-Backbone interact. energy: -0.258 local terms energy: -73.603637 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -11.947 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -18.698 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: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -134.233903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.233903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.260721 (E_RNA) where: Base-Base interactions energy: -72.783 where: short stacking energy: -41.219 Base-Backbone interact. energy: -0.119 local terms energy: -61.358908 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -0.213 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -147.001977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.001977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.001977 (E_RNA) where: Base-Base interactions energy: -80.732 where: short stacking energy: -55.604 Base-Backbone interact. energy: -0.004 local terms energy: -66.266473 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -8.699 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: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -240.637425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.637425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.637425 (E_RNA) where: Base-Base interactions energy: -133.452 where: short stacking energy: -90.213 Base-Backbone interact. energy: -0.020 local terms energy: -107.164637 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -22.672 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: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -227.088081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.088081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.088081 (E_RNA) where: Base-Base interactions energy: -122.332 where: short stacking energy: -77.745 Base-Backbone interact. energy: -0.235 local terms energy: -104.520968 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -24.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -197.416130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.416130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.416130 (E_RNA) where: Base-Base interactions energy: -111.268 where: short stacking energy: -67.979 Base-Backbone interact. energy: -0.220 local terms energy: -85.927684 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -18.034 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: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -211.409926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.409926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.409926 (E_RNA) where: Base-Base interactions energy: -123.395 where: short stacking energy: -80.187 Base-Backbone interact. energy: -0.125 local terms energy: -87.889279 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -18.356 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -199.731826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.731826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.763198 (E_RNA) where: Base-Base interactions energy: -112.024 where: short stacking energy: -69.486 Base-Backbone interact. energy: -0.067 local terms energy: -87.671524 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -16.657 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -187.534427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.534427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.534427 (E_RNA) where: Base-Base interactions energy: -96.416 where: short stacking energy: -56.231 Base-Backbone interact. energy: -0.077 local terms energy: -91.041323 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -12.825 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: -171.347595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.347595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.414799 (E_RNA) where: Base-Base interactions energy: -91.931 where: short stacking energy: -59.590 Base-Backbone interact. energy: -0.187 local terms energy: -79.297029 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -8.944 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -151.880694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.880694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.880694 (E_RNA) where: Base-Base interactions energy: -78.812 where: short stacking energy: -40.022 Base-Backbone interact. energy: 2.347 local terms energy: -75.415657 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -7.189 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: 18 Temperature: 1.300000 Total energy: -141.199969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.199969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.261711 (E_RNA) where: Base-Base interactions energy: -72.250 where: short stacking energy: -38.701 Base-Backbone interact. energy: -0.252 local terms energy: -68.759866 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -5.571 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -139.202787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.202787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.220502 (E_RNA) where: Base-Base interactions energy: -77.175 where: short stacking energy: -48.167 Base-Backbone interact. energy: -0.411 local terms energy: -61.634073 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -7.899 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -242.341626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.341626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.365388 (E_RNA) where: Base-Base interactions energy: -137.343 where: short stacking energy: -90.940 Base-Backbone interact. energy: -0.857 local terms energy: -104.165128 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -219.512940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.512940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.512940 (E_RNA) where: Base-Base interactions energy: -125.411 where: short stacking energy: -75.254 Base-Backbone interact. energy: -0.008 local terms energy: -94.094492 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -19.496 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: 19 Temperature: 1.000000 Total energy: -194.401702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.401702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.402821 (E_RNA) where: Base-Base interactions energy: -106.160 where: short stacking energy: -67.622 Base-Backbone interact. energy: -0.364 local terms energy: -87.878770 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -13.091 Dist. restrs. and SS energy: 0.001 (S_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: 19 Temperature: 1.050000 Total energy: -193.964199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.964199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.964199 (E_RNA) where: Base-Base interactions energy: -110.193 where: short stacking energy: -66.363 Base-Backbone interact. energy: -0.219 local terms energy: -83.551365 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -15.573 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: 19 Temperature: 1.100000 Total energy: -178.188996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.188996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.188996 (E_RNA) where: Base-Base interactions energy: -96.992 where: short stacking energy: -57.578 Base-Backbone interact. energy: -0.177 local terms energy: -81.019825 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -16.199 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: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -168.357924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.357924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.412145 (E_RNA) where: Base-Base interactions energy: -90.859 where: short stacking energy: -45.486 Base-Backbone interact. energy: -0.207 local terms energy: -77.345768 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -10.997 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -159.312734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.312734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.312734 (E_RNA) where: Base-Base interactions energy: -83.653 where: short stacking energy: -48.490 Base-Backbone interact. energy: -0.343 local terms energy: -75.316563 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -8.899 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: -157.346541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.346541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.346541 (E_RNA) where: Base-Base interactions energy: -85.837 where: short stacking energy: -52.546 Base-Backbone interact. energy: 0.065 local terms energy: -71.575193 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -10.700 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: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -152.529893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.529893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.552550 (E_RNA) where: Base-Base interactions energy: -81.225 where: short stacking energy: -41.501 Base-Backbone interact. energy: -0.179 local terms energy: -71.148327 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -5.437 Dist. restrs. and SS energy: 0.023 (S_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: 19 Temperature: 1.350000 Total energy: -136.157272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.157272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.157272 (E_RNA) where: Base-Base interactions energy: -65.190 where: short stacking energy: -42.195 Base-Backbone interact. energy: -0.558 local terms energy: -70.409642 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -8.144 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -232.496468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.496468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.496468 (E_RNA) where: Base-Base interactions energy: -131.947 where: short stacking energy: -82.223 Base-Backbone interact. energy: 0.543 local terms energy: -101.091981 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -23.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -236.018367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.018367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.023394 (E_RNA) where: Base-Base interactions energy: -134.189 where: short stacking energy: -91.838 Base-Backbone interact. energy: -0.159 local terms energy: -101.675238 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -23.117 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -208.215500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.215500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.291705 (E_RNA) where: Base-Base interactions energy: -111.624 where: short stacking energy: -75.994 Base-Backbone interact. energy: -0.104 local terms energy: -96.563286 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -206.917520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.917520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.925684 (E_RNA) where: Base-Base interactions energy: -110.485 where: short stacking energy: -66.768 Base-Backbone interact. energy: -0.111 local terms energy: -96.329143 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -22.187 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -192.478603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.478603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.566499 (E_RNA) where: Base-Base interactions energy: -103.545 where: short stacking energy: -63.778 Base-Backbone interact. energy: -0.036 local terms energy: -88.985446 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -18.397 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -168.892591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.892591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.910785 (E_RNA) where: Base-Base interactions energy: -86.612 where: short stacking energy: -55.451 Base-Backbone interact. energy: -0.632 local terms energy: -81.666488 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -13.030 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -15.017 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. 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: -168.343005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.343005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.343005 (E_RNA) where: Base-Base interactions energy: -96.151 where: short stacking energy: -56.208 Base-Backbone interact. energy: -0.107 local terms energy: -72.085434 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -5.251 tors. eta vs tors. theta energy: -11.926 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: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -141.449489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.449489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.598839 (E_RNA) where: Base-Base interactions energy: -70.665 where: short stacking energy: -46.253 Base-Backbone interact. energy: -0.186 local terms energy: -70.748422 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -7.169 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -144.298178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.298178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.503530 (E_RNA) where: Base-Base interactions energy: -79.111 where: short stacking energy: -49.525 Base-Backbone interact. energy: 0.888 local terms energy: -66.280014 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -4.720 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -128.122565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.122565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.197049 (E_RNA) where: Base-Base interactions energy: -62.421 where: short stacking energy: -28.857 Base-Backbone interact. energy: 0.032 local terms energy: -65.808322 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -0.351 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -236.366485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.366485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.368914 (E_RNA) where: Base-Base interactions energy: -147.803 where: short stacking energy: -94.233 Base-Backbone interact. energy: -0.206 local terms energy: -88.359994 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -23.359 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -224.313973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.313973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.313973 (E_RNA) where: Base-Base interactions energy: -124.515 where: short stacking energy: -70.898 Base-Backbone interact. energy: -0.694 local terms energy: -99.104563 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -19.847 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -209.882124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.882124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.949667 (E_RNA) where: Base-Base interactions energy: -116.486 where: short stacking energy: -70.426 Base-Backbone interact. energy: 0.807 local terms energy: -94.270515 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -19.113 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -173.218405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.218405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.218405 (E_RNA) where: Base-Base interactions energy: -92.009 where: short stacking energy: -60.500 Base-Backbone interact. energy: -0.173 local terms energy: -81.036502 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -11.998 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: 21 Temperature: 1.100000 Total energy: -191.929958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.929958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.960566 (E_RNA) where: Base-Base interactions energy: -105.325 where: short stacking energy: -67.401 Base-Backbone interact. energy: -0.141 local terms energy: -86.495065 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -18.097 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -175.803455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.803455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.803455 (E_RNA) where: Base-Base interactions energy: -101.220 where: short stacking energy: -56.287 Base-Backbone interact. energy: -0.668 local terms energy: -73.916257 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -6.119 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: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -153.576694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.576694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.576694 (E_RNA) where: Base-Base interactions energy: -82.054 where: short stacking energy: -50.788 Base-Backbone interact. energy: -0.472 local terms energy: -71.050404 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -5.453 tors. eta vs tors. theta energy: -10.648 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: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -140.094369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.094369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.094369 (E_RNA) where: Base-Base interactions energy: -64.578 where: short stacking energy: -41.156 Base-Backbone interact. energy: -0.566 local terms energy: -74.949832 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -11.825 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: 21 Temperature: 1.300000 Total energy: -134.400087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.400087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.414351 (E_RNA) where: Base-Base interactions energy: -70.435 where: short stacking energy: -43.222 Base-Backbone interact. energy: -0.587 local terms energy: -63.392310 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -3.355 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -117.233936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.233936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.537732 (E_RNA) where: Base-Base interactions energy: -52.716 where: short stacking energy: -42.151 Base-Backbone interact. energy: -1.163 local terms energy: -63.658508 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -4.019 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -241.555376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.555376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.561586 (E_RNA) where: Base-Base interactions energy: -132.848 where: short stacking energy: -85.084 Base-Backbone interact. energy: 1.057 local terms energy: -109.769913 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -25.357 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. 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: -230.838114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.838114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.838114 (E_RNA) where: Base-Base interactions energy: -129.681 where: short stacking energy: -83.044 Base-Backbone interact. energy: -0.029 local terms energy: -101.128905 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -13.382 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -22.948 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -186.503162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.503162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.527548 (E_RNA) where: Base-Base interactions energy: -101.038 where: short stacking energy: -69.843 Base-Backbone interact. energy: 1.304 local terms energy: -86.793848 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -14.540 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -173.343623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.343623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.395752 (E_RNA) where: Base-Base interactions energy: -92.006 where: short stacking energy: -63.215 Base-Backbone interact. energy: -0.036 local terms energy: -81.353072 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -170.085165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.085165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.086542 (E_RNA) where: Base-Base interactions energy: -88.143 where: short stacking energy: -55.944 Base-Backbone interact. energy: -0.074 local terms energy: -81.869017 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -13.140 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -171.670041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.670041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.736591 (E_RNA) where: Base-Base interactions energy: -93.514 where: short stacking energy: -53.988 Base-Backbone interact. energy: -0.223 local terms energy: -78.000308 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -166.906091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.906091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.918608 (E_RNA) where: Base-Base interactions energy: -85.655 where: short stacking energy: -53.891 Base-Backbone interact. energy: -0.511 local terms energy: -80.752422 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -12.603 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -146.303871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.303871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.424032 (E_RNA) where: Base-Base interactions energy: -82.468 where: short stacking energy: -52.882 Base-Backbone interact. energy: -0.083 local terms energy: -63.873322 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -7.527 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -133.792167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.792167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.129802 (E_RNA) where: Base-Base interactions energy: -61.218 where: short stacking energy: -26.471 Base-Backbone interact. energy: -0.418 local terms energy: -72.493398 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -3.192 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -135.479159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.479159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.538289 (E_RNA) where: Base-Base interactions energy: -71.617 where: short stacking energy: -43.236 Base-Backbone interact. energy: 0.400 local terms energy: -64.320808 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -2.410 tors. eta vs tors. theta energy: -4.486 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -246.285491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.285491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.323645 (E_RNA) where: Base-Base interactions energy: -136.506 where: short stacking energy: -96.671 Base-Backbone interact. energy: -0.018 local terms energy: -109.799934 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -219.895142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.895142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.976883 (E_RNA) where: Base-Base interactions energy: -116.533 where: short stacking energy: -81.870 Base-Backbone interact. energy: -0.029 local terms energy: -103.414991 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -20.784 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -204.568374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.568374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.617353 (E_RNA) where: Base-Base interactions energy: -115.436 where: short stacking energy: -76.646 Base-Backbone interact. energy: 0.455 local terms energy: -89.636003 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -12.597 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -173.349033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.349033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.417125 (E_RNA) where: Base-Base interactions energy: -88.419 where: short stacking energy: -54.387 Base-Backbone interact. energy: -0.165 local terms energy: -84.833078 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -16.264 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -173.989008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.989008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.006771 (E_RNA) where: Base-Base interactions energy: -88.468 where: short stacking energy: -55.451 Base-Backbone interact. energy: -0.068 local terms energy: -85.471237 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -15.066 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -173.501151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.501151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.510074 (E_RNA) where: Base-Base interactions energy: -94.213 where: short stacking energy: -51.401 Base-Backbone interact. energy: 0.275 local terms energy: -79.571119 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -13.793 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -180.285499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.285499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.347824 (E_RNA) where: Base-Base interactions energy: -101.521 where: short stacking energy: -66.565 Base-Backbone interact. energy: -0.501 local terms energy: -78.326672 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -13.643 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -151.071569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.071569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.133508 (E_RNA) where: Base-Base interactions energy: -73.995 where: short stacking energy: -46.444 Base-Backbone interact. energy: -0.112 local terms energy: -77.025883 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -10.174 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -151.342336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.342336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.369519 (E_RNA) where: Base-Base interactions energy: -78.468 where: short stacking energy: -49.212 Base-Backbone interact. energy: -0.271 local terms energy: -72.630467 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -5.801 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -131.683507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.683507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.683919 (E_RNA) where: Base-Base interactions energy: -63.813 where: short stacking energy: -33.659 Base-Backbone interact. energy: -0.109 local terms energy: -67.761462 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: 0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -229.884730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.884730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.890265 (E_RNA) where: Base-Base interactions energy: -123.205 where: short stacking energy: -83.521 Base-Backbone interact. energy: -0.259 local terms energy: -106.426598 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -25.293 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -229.869078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.869078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.969623 (E_RNA) where: Base-Base interactions energy: -124.331 where: short stacking energy: -86.518 Base-Backbone interact. energy: -0.059 local terms energy: -105.579806 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -212.706409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.706409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.763097 (E_RNA) where: Base-Base interactions energy: -111.722 where: short stacking energy: -66.688 Base-Backbone interact. energy: -0.092 local terms energy: -100.949171 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -24.251 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -205.766995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.766995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.766995 (E_RNA) where: Base-Base interactions energy: -119.350 where: short stacking energy: -76.497 Base-Backbone interact. energy: -0.068 local terms energy: -86.349042 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -15.254 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: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -169.792690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.792690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.875359 (E_RNA) where: Base-Base interactions energy: -85.351 where: short stacking energy: -59.275 Base-Backbone interact. energy: -0.333 local terms energy: -84.191064 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -10.012 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -166.495908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.495908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.495908 (E_RNA) where: Base-Base interactions energy: -87.901 where: short stacking energy: -53.550 Base-Backbone interact. energy: -0.067 local terms energy: -78.527896 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -10.559 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: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -165.655517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.655517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.655517 (E_RNA) where: Base-Base interactions energy: -85.796 where: short stacking energy: -50.348 Base-Backbone interact. energy: -0.608 local terms energy: -79.250733 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -12.828 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: 24 Temperature: 1.250000 Total energy: -143.301661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.301661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.301661 (E_RNA) where: Base-Base interactions energy: -62.241 where: short stacking energy: -32.053 Base-Backbone interact. energy: 1.039 local terms energy: -82.099992 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -8.383 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: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -148.512755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.512755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.520295 (E_RNA) where: Base-Base interactions energy: -82.646 where: short stacking energy: -46.901 Base-Backbone interact. energy: 2.689 local terms energy: -68.563711 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -7.529 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -147.628013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.628013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.770776 (E_RNA) where: Base-Base interactions energy: -81.617 where: short stacking energy: -45.756 Base-Backbone interact. energy: -0.503 local terms energy: -65.650929 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -9.711 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -7.886 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -243.353330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.353330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.353330 (E_RNA) where: Base-Base interactions energy: -139.307 where: short stacking energy: -89.598 Base-Backbone interact. energy: -0.063 local terms energy: -103.983922 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -25.011 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: 25 Temperature: 0.950000 Total energy: -226.099344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.099344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.109245 (E_RNA) where: Base-Base interactions energy: -130.781 where: short stacking energy: -87.180 Base-Backbone interact. energy: -0.004 local terms energy: -95.324259 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -217.103411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.103411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.103411 (E_RNA) where: Base-Base interactions energy: -123.465 where: short stacking energy: -83.284 Base-Backbone interact. energy: -0.231 local terms energy: -93.406791 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -19.431 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: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -195.018169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.018169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.020998 (E_RNA) where: Base-Base interactions energy: -112.315 where: short stacking energy: -71.703 Base-Backbone interact. energy: -0.235 local terms energy: -82.470690 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -196.835863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.835863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.846180 (E_RNA) where: Base-Base interactions energy: -105.146 where: short stacking energy: -74.403 Base-Backbone interact. energy: 0.751 local terms energy: -92.451219 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -16.996 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -156.851726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.851726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.851977 (E_RNA) where: Base-Base interactions energy: -83.096 where: short stacking energy: -46.966 Base-Backbone interact. energy: -0.198 local terms energy: -73.557861 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -0.812 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: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -154.864607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.864607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.864607 (E_RNA) where: Base-Base interactions energy: -93.531 where: short stacking energy: -53.579 Base-Backbone interact. energy: 0.081 local terms energy: -61.413792 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -2.875 tors. eta vs tors. theta energy: -9.917 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -147.441047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.441047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.732404 (E_RNA) where: Base-Base interactions energy: -79.624 where: short stacking energy: -47.342 Base-Backbone interact. energy: -0.482 local terms energy: -67.625682 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -1.285 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -141.587704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.587704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.587704 (E_RNA) where: Base-Base interactions energy: -66.314 where: short stacking energy: -39.045 Base-Backbone interact. energy: -0.156 local terms energy: -75.117713 where: bonds (distance) C4'-P energy: -10.887 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -10.663 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: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -127.991484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.991484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.991484 (E_RNA) where: Base-Base interactions energy: -61.029 where: short stacking energy: -32.032 Base-Backbone interact. energy: -0.372 local terms energy: -66.590137 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -0.071 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: 26 Temperature: 0.900000 Total energy: -254.579993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.579993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.579993 (E_RNA) where: Base-Base interactions energy: -147.154 where: short stacking energy: -105.353 Base-Backbone interact. energy: -0.002 local terms energy: -107.423682 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -28.682 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: 26 Temperature: 0.950000 Total energy: -218.663426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.663426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.689511 (E_RNA) where: Base-Base interactions energy: -118.833 where: short stacking energy: -78.530 Base-Backbone interact. energy: -0.158 local terms energy: -99.698415 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -209.414035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.414035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.414035 (E_RNA) where: Base-Base interactions energy: -120.657 where: short stacking energy: -75.485 Base-Backbone interact. energy: -0.035 local terms energy: -88.721953 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -17.253 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: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -180.657196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.657196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.691623 (E_RNA) where: Base-Base interactions energy: -94.869 where: short stacking energy: -68.822 Base-Backbone interact. energy: 0.177 local terms energy: -86.000194 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -16.551 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -197.126656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.126656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.208267 (E_RNA) where: Base-Base interactions energy: -117.039 where: short stacking energy: -76.816 Base-Backbone interact. energy: -0.452 local terms energy: -79.716804 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -16.444 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -175.914726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.914726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.271591 (E_RNA) where: Base-Base interactions energy: -99.481 where: short stacking energy: -72.000 Base-Backbone interact. energy: -0.148 local terms energy: -76.643242 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -182.419116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.419116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.419116 (E_RNA) where: Base-Base interactions energy: -94.084 where: short stacking energy: -57.229 Base-Backbone interact. energy: -0.155 local terms energy: -88.180506 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -14.515 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: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -156.866168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.866168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.911600 (E_RNA) where: Base-Base interactions energy: -74.840 where: short stacking energy: -43.377 Base-Backbone interact. energy: -0.240 local terms energy: -81.830682 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -7.713 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -133.191790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.191790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.254372 (E_RNA) where: Base-Base interactions energy: -66.933 where: short stacking energy: -41.760 Base-Backbone interact. energy: -0.429 local terms energy: -65.892124 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -1.582 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -130.078850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.078850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.078850 (E_RNA) where: Base-Base interactions energy: -77.683 where: short stacking energy: -47.549 Base-Backbone interact. energy: 1.568 local terms energy: -53.964008 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: 1.391 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: 27 Temperature: 0.900000 Total energy: -253.848428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.848428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.848428 (E_RNA) where: Base-Base interactions energy: -149.761 where: short stacking energy: -105.816 Base-Backbone interact. energy: -0.003 local terms energy: -104.084490 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -27.750 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: 27 Temperature: 0.950000 Total energy: -236.645437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.645437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.659644 (E_RNA) where: Base-Base interactions energy: -131.040 where: short stacking energy: -90.142 Base-Backbone interact. energy: -0.186 local terms energy: -105.433125 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -24.389 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -214.544983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.544983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.544983 (E_RNA) where: Base-Base interactions energy: -125.218 where: short stacking energy: -79.582 Base-Backbone interact. energy: -0.210 local terms energy: -89.116641 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -18.226 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: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -182.309977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.309977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.340346 (E_RNA) where: Base-Base interactions energy: -90.280 where: short stacking energy: -56.798 Base-Backbone interact. energy: -0.372 local terms energy: -91.688020 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -16.215 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -180.787087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.787087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.699590 (E_RNA) where: Base-Base interactions energy: -98.234 where: short stacking energy: -62.616 Base-Backbone interact. energy: -0.103 local terms energy: -83.362525 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -13.931 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -199.362861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.362861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.362861 (E_RNA) where: Base-Base interactions energy: -109.942 where: short stacking energy: -63.522 Base-Backbone interact. energy: 0.270 local terms energy: -89.690935 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -15.099 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: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -171.007129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.007129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.210160 (E_RNA) where: Base-Base interactions energy: -96.980 where: short stacking energy: -51.556 Base-Backbone interact. energy: -0.118 local terms energy: -74.112767 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -11.027 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -140.082377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.082377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.087279 (E_RNA) where: Base-Base interactions energy: -68.145 where: short stacking energy: -41.554 Base-Backbone interact. energy: 1.337 local terms energy: -73.279261 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -4.857 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -167.358216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.358216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.580253 (E_RNA) where: Base-Base interactions energy: -88.221 where: short stacking energy: -56.790 Base-Backbone interact. energy: -0.769 local terms energy: -78.590814 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -13.518 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -131.240720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.240720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.288622 (E_RNA) where: Base-Base interactions energy: -64.035 where: short stacking energy: -31.676 Base-Backbone interact. energy: -0.471 local terms energy: -66.782299 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -6.817 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -231.725672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.725672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.729327 (E_RNA) where: Base-Base interactions energy: -130.086 where: short stacking energy: -86.543 Base-Backbone interact. energy: -0.228 local terms energy: -101.415170 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -21.012 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -220.124645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.124645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.124645 (E_RNA) where: Base-Base interactions energy: -122.299 where: short stacking energy: -74.613 Base-Backbone interact. energy: -0.100 local terms energy: -97.725592 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -197.035803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.035803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.148711 (E_RNA) where: Base-Base interactions energy: -110.156 where: short stacking energy: -76.907 Base-Backbone interact. energy: 0.882 local terms energy: -87.874722 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -18.164 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -199.147143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.147143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.147143 (E_RNA) where: Base-Base interactions energy: -110.853 where: short stacking energy: -60.143 Base-Backbone interact. energy: 0.250 local terms energy: -88.544501 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -13.629 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: 28 Temperature: 1.100000 Total energy: -173.605898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.605898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.646183 (E_RNA) where: Base-Base interactions energy: -83.897 where: short stacking energy: -56.987 Base-Backbone interact. energy: -0.866 local terms energy: -88.883487 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -12.363 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -164.720692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.720692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.720692 (E_RNA) where: Base-Base interactions energy: -90.442 where: short stacking energy: -49.945 Base-Backbone interact. energy: -0.141 local terms energy: -74.137886 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -10.780 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: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -162.188899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.188899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.188899 (E_RNA) where: Base-Base interactions energy: -89.124 where: short stacking energy: -50.120 Base-Backbone interact. energy: -0.276 local terms energy: -72.788858 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -9.790 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: 28 Temperature: 1.250000 Total energy: -155.314712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.314712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.332172 (E_RNA) where: Base-Base interactions energy: -80.072 where: short stacking energy: -48.610 Base-Backbone interact. energy: -0.209 local terms energy: -75.051555 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -7.977 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -166.671501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.671501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.037684 (E_RNA) where: Base-Base interactions energy: -89.238 where: short stacking energy: -56.284 Base-Backbone interact. energy: -1.243 local terms energy: -76.557159 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -11.226 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -154.103152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.103152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.103152 (E_RNA) where: Base-Base interactions energy: -82.451 where: short stacking energy: -45.041 Base-Backbone interact. energy: -0.074 local terms energy: -71.578230 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -9.507 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: 29 Temperature: 0.900000 Total energy: -241.156449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.156449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.156449 (E_RNA) where: Base-Base interactions energy: -137.430 where: short stacking energy: -94.815 Base-Backbone interact. energy: -0.002 local terms energy: -103.724668 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -26.501 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: 29 Temperature: 0.950000 Total energy: -230.779981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.779981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.919524 (E_RNA) where: Base-Base interactions energy: -129.930 where: short stacking energy: -82.165 Base-Backbone interact. energy: -0.051 local terms energy: -100.937535 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -24.212 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -189.678550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.678550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.746101 (E_RNA) where: Base-Base interactions energy: -99.888 where: short stacking energy: -62.901 Base-Backbone interact. energy: -0.348 local terms energy: -89.510278 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -11.892 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -197.476064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.476064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.476064 (E_RNA) where: Base-Base interactions energy: -102.499 where: short stacking energy: -70.139 Base-Backbone interact. energy: -0.148 local terms energy: -94.829180 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -19.459 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: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -172.277101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.277101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.307009 (E_RNA) where: Base-Base interactions energy: -91.663 where: short stacking energy: -48.650 Base-Backbone interact. energy: 0.355 local terms energy: -80.999405 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -7.485 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. 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: -172.774246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.774246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.815362 (E_RNA) where: Base-Base interactions energy: -93.022 where: short stacking energy: -48.130 Base-Backbone interact. energy: -0.265 local terms energy: -79.528740 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -4.506 tors. eta vs tors. theta energy: -17.070 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -161.475439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.475439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.475439 (E_RNA) where: Base-Base interactions energy: -87.577 where: short stacking energy: -55.364 Base-Backbone interact. energy: -0.229 local terms energy: -73.669691 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -9.775 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -10.042 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: 29 Temperature: 1.250000 Total energy: -146.530686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.530686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.530686 (E_RNA) where: Base-Base interactions energy: -77.849 where: short stacking energy: -39.310 Base-Backbone interact. energy: -1.062 local terms energy: -67.619834 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -2.550 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -141.828204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.828204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.887916 (E_RNA) where: Base-Base interactions energy: -72.043 where: short stacking energy: -36.702 Base-Backbone interact. energy: -0.042 local terms energy: -69.802687 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -4.032 tors. eta vs tors. theta energy: -2.065 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -135.565917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.565917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.565917 (E_RNA) where: Base-Base interactions energy: -72.099 where: short stacking energy: -40.240 Base-Backbone interact. energy: 0.776 local terms energy: -64.243095 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: 1.008 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: 30 Temperature: 0.900000 Total energy: -231.318319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.318319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.320733 (E_RNA) where: Base-Base interactions energy: -124.088 where: short stacking energy: -77.349 Base-Backbone interact. energy: -0.112 local terms energy: -107.120920 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -21.687 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -235.233046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.233046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.233046 (E_RNA) where: Base-Base interactions energy: -131.015 where: short stacking energy: -87.849 Base-Backbone interact. energy: -0.117 local terms energy: -104.100214 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -24.352 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: 30 Temperature: 1.000000 Total energy: -220.194467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.194467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.194467 (E_RNA) where: Base-Base interactions energy: -121.755 where: short stacking energy: -80.673 Base-Backbone interact. energy: 2.743 local terms energy: -101.182039 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -22.022 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: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -187.534919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.534919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.126904 (E_RNA) where: Base-Base interactions energy: -102.404 where: short stacking energy: -66.920 Base-Backbone interact. energy: -0.078 local terms energy: -85.645486 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -19.107 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -175.152458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.152458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.152458 (E_RNA) where: Base-Base interactions energy: -95.612 where: short stacking energy: -57.093 Base-Backbone interact. energy: -0.161 local terms energy: -79.378655 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -6.331 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: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -151.587456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.587456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.587456 (E_RNA) where: Base-Base interactions energy: -70.200 where: short stacking energy: -43.733 Base-Backbone interact. energy: 0.008 local terms energy: -81.394590 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -8.639 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: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -158.774447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.774447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.786415 (E_RNA) where: Base-Base interactions energy: -77.099 where: short stacking energy: -43.037 Base-Backbone interact. energy: 0.581 local terms energy: -82.267612 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -9.696 Dist. restrs. and SS energy: 0.012 (S_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: 30 Temperature: 1.250000 Total energy: -174.131039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.131039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.147965 (E_RNA) where: Base-Base interactions energy: -90.552 where: short stacking energy: -54.522 Base-Backbone interact. energy: -0.295 local terms energy: -83.300361 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -16.131 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -141.016405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.016405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.016405 (E_RNA) where: Base-Base interactions energy: -74.328 where: short stacking energy: -37.147 Base-Backbone interact. energy: -0.586 local terms energy: -66.102526 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -1.090 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: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -133.520477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.520477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.520477 (E_RNA) where: Base-Base interactions energy: -66.773 where: short stacking energy: -33.699 Base-Backbone interact. energy: 0.922 local terms energy: -67.669005 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -5.024 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: 31 Temperature: 0.900000 Total energy: -240.697826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.697826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.697826 (E_RNA) where: Base-Base interactions energy: -137.705 where: short stacking energy: -93.938 Base-Backbone interact. energy: -0.009 local terms energy: -102.983414 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -26.777 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: 31 Temperature: 0.950000 Total energy: -217.698784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.698784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.698784 (E_RNA) where: Base-Base interactions energy: -124.166 where: short stacking energy: -78.765 Base-Backbone interact. energy: -0.046 local terms energy: -93.486234 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -20.752 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -214.030306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.030306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.101922 (E_RNA) where: Base-Base interactions energy: -114.292 where: short stacking energy: -70.613 Base-Backbone interact. energy: -0.551 local terms energy: -99.259169 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -16.237 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -182.188019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.188019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.194344 (E_RNA) where: Base-Base interactions energy: -96.469 where: short stacking energy: -58.143 Base-Backbone interact. energy: 0.018 local terms energy: -85.743481 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -12.003 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -193.818793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.818793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.918130 (E_RNA) where: Base-Base interactions energy: -109.717 where: short stacking energy: -69.993 Base-Backbone interact. energy: -0.099 local terms energy: -84.101909 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -15.979 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -170.734032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.734032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.794784 (E_RNA) where: Base-Base interactions energy: -86.976 where: short stacking energy: -54.507 Base-Backbone interact. energy: -0.447 local terms energy: -83.371804 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -10.150 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -187.194814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.194814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.204647 (E_RNA) where: Base-Base interactions energy: -103.300 where: short stacking energy: -66.789 Base-Backbone interact. energy: -0.150 local terms energy: -83.754149 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -15.701 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -170.900164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.900164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.947341 (E_RNA) where: Base-Base interactions energy: -100.849 where: short stacking energy: -52.205 Base-Backbone interact. energy: 0.029 local terms energy: -70.127883 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -12.699 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -9.072 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -135.741687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.741687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.741687 (E_RNA) where: Base-Base interactions energy: -71.378 where: short stacking energy: -41.904 Base-Backbone interact. energy: 0.432 local terms energy: -64.795823 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -8.823 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -5.017 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: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -128.551228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.551228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.551228 (E_RNA) where: Base-Base interactions energy: -64.716 where: short stacking energy: -36.231 Base-Backbone interact. energy: -0.386 local terms energy: -63.448809 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: 0.381 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: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -226.726061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.726061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.834600 (E_RNA) where: Base-Base interactions energy: -128.072 where: short stacking energy: -83.943 Base-Backbone interact. energy: -0.015 local terms energy: -98.747780 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -226.463983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.463983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.489536 (E_RNA) where: Base-Base interactions energy: -129.145 where: short stacking energy: -86.846 Base-Backbone interact. energy: -0.053 local terms energy: -97.292101 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -21.927 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -215.290014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.290014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.507138 (E_RNA) where: Base-Base interactions energy: -111.539 where: short stacking energy: -64.969 Base-Backbone interact. energy: -0.014 local terms energy: -103.954841 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -25.451 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -184.433264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.433264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.433264 (E_RNA) where: Base-Base interactions energy: -98.106 where: short stacking energy: -66.543 Base-Backbone interact. energy: -0.742 local terms energy: -85.585065 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -17.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -198.255083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.255083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.255083 (E_RNA) where: Base-Base interactions energy: -109.479 where: short stacking energy: -68.205 Base-Backbone interact. energy: -0.100 local terms energy: -88.675928 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -16.529 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: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -184.278405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.278405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.287522 (E_RNA) where: Base-Base interactions energy: -94.696 where: short stacking energy: -63.123 Base-Backbone interact. energy: -0.271 local terms energy: -89.320642 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -13.309 Dist. restrs. and SS energy: 0.009 (S_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: 32 Temperature: 1.200000 Total energy: -157.488613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.488613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.615018 (E_RNA) where: Base-Base interactions energy: -87.348 where: short stacking energy: -56.200 Base-Backbone interact. energy: -0.291 local terms energy: -69.976101 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -11.098 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -12.958 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -152.315724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.315724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.315724 (E_RNA) where: Base-Base interactions energy: -91.131 where: short stacking energy: -56.055 Base-Backbone interact. energy: -0.640 local terms energy: -60.544244 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -4.941 tors. eta vs tors. theta energy: -14.104 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: 32 Temperature: 1.300000 Total energy: -147.842001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.842001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.854934 (E_RNA) where: Base-Base interactions energy: -79.387 where: short stacking energy: -40.202 Base-Backbone interact. energy: -0.152 local terms energy: -68.316192 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -7.406 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -127.528990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.528990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.528990 (E_RNA) where: Base-Base interactions energy: -75.341 where: short stacking energy: -41.412 Base-Backbone interact. energy: 1.936 local terms energy: -54.123600 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -6.628 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: 0.490 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: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -250.563138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.563138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.563138 (E_RNA) where: Base-Base interactions energy: -137.003 where: short stacking energy: -93.905 Base-Backbone interact. energy: 0.679 local terms energy: -114.239363 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -31.506 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: 33 Temperature: 0.950000 Total energy: -232.505997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.505997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.535977 (E_RNA) where: Base-Base interactions energy: -136.781 where: short stacking energy: -77.274 Base-Backbone interact. energy: -0.166 local terms energy: -95.589692 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -21.795 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -209.678025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.678025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.707033 (E_RNA) where: Base-Base interactions energy: -114.230 where: short stacking energy: -71.383 Base-Backbone interact. energy: -0.004 local terms energy: -95.473483 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -178.173061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.173061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.344784 (E_RNA) where: Base-Base interactions energy: -95.557 where: short stacking energy: -64.828 Base-Backbone interact. energy: -0.051 local terms energy: -82.736757 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -9.275 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -186.923598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.923598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.923598 (E_RNA) where: Base-Base interactions energy: -104.995 where: short stacking energy: -55.467 Base-Backbone interact. energy: -0.394 local terms energy: -81.534621 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -8.638 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: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -175.364313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.364313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.364313 (E_RNA) where: Base-Base interactions energy: -104.298 where: short stacking energy: -66.548 Base-Backbone interact. energy: 0.159 local terms energy: -71.225218 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -12.313 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -14.985 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -160.370734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.370734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.377830 (E_RNA) where: Base-Base interactions energy: -82.029 where: short stacking energy: -45.512 Base-Backbone interact. energy: -0.261 local terms energy: -78.087415 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -9.763 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -158.329330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.329330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.363478 (E_RNA) where: Base-Base interactions energy: -84.756 where: short stacking energy: -52.047 Base-Backbone interact. energy: -0.902 local terms energy: -72.704860 where: bonds (distance) C4'-P energy: -8.464 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -12.551 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -133.983931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.983931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.983931 (E_RNA) where: Base-Base interactions energy: -69.430 where: short stacking energy: -40.760 Base-Backbone interact. energy: 1.101 local terms energy: -65.654827 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -10.980 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -2.998 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: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -145.457466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.457466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.473865 (E_RNA) where: Base-Base interactions energy: -65.767 where: short stacking energy: -45.176 Base-Backbone interact. energy: -0.226 local terms energy: -79.480789 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -7.078 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -244.513357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.513357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.513357 (E_RNA) where: Base-Base interactions energy: -144.664 where: short stacking energy: -83.340 Base-Backbone interact. energy: -0.173 local terms energy: -99.676871 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -24.270 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: 34 Temperature: 0.950000 Total energy: -232.848976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.848976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.848976 (E_RNA) where: Base-Base interactions energy: -128.861 where: short stacking energy: -87.243 Base-Backbone interact. energy: -0.172 local terms energy: -103.816129 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -29.169 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: 34 Temperature: 1.000000 Total energy: -218.453583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.453583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.453583 (E_RNA) where: Base-Base interactions energy: -121.854 where: short stacking energy: -82.336 Base-Backbone interact. energy: -0.010 local terms energy: -96.589389 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -197.480458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.480458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.506670 (E_RNA) where: Base-Base interactions energy: -114.550 where: short stacking energy: -61.601 Base-Backbone interact. energy: -0.229 local terms energy: -82.727917 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -7.169 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -175.415900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.415900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.665430 (E_RNA) where: Base-Base interactions energy: -89.764 where: short stacking energy: -56.078 Base-Backbone interact. energy: -0.345 local terms energy: -85.556273 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -180.442821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.442821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.442821 (E_RNA) where: Base-Base interactions energy: -108.888 where: short stacking energy: -62.267 Base-Backbone interact. energy: -0.463 local terms energy: -71.091633 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -12.891 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: 34 Temperature: 1.200000 Total energy: -154.967460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.967460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.999329 (E_RNA) where: Base-Base interactions energy: -75.694 where: short stacking energy: -51.713 Base-Backbone interact. energy: 1.082 local terms energy: -80.387126 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -10.380 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -170.617940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.617940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.620993 (E_RNA) where: Base-Base interactions energy: -80.533 where: short stacking energy: -42.420 Base-Backbone interact. energy: -0.081 local terms energy: -90.007821 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -8.554 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -122.567867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.567867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.567867 (E_RNA) where: Base-Base interactions energy: -65.071 where: short stacking energy: -41.604 Base-Backbone interact. energy: -0.113 local terms energy: -57.383252 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -0.236 tors. eta vs tors. theta energy: -0.929 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: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -141.847186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.847186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.938642 (E_RNA) where: Base-Base interactions energy: -70.024 where: short stacking energy: -33.619 Base-Backbone interact. energy: 1.334 local terms energy: -73.248704 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -7.384 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -237.646348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.646348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.646348 (E_RNA) where: Base-Base interactions energy: -135.794 where: short stacking energy: -84.004 Base-Backbone interact. energy: -0.039 local terms energy: -101.812979 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -22.062 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: 35 Temperature: 0.950000 Total energy: -213.704557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.704557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.704557 (E_RNA) where: Base-Base interactions energy: -116.015 where: short stacking energy: -82.020 Base-Backbone interact. energy: -0.006 local terms energy: -97.684150 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -20.809 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: 35 Temperature: 1.000000 Total energy: -205.138341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.138341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.138341 (E_RNA) where: Base-Base interactions energy: -112.232 where: short stacking energy: -66.443 Base-Backbone interact. energy: 0.638 local terms energy: -93.543847 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -20.346 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: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -196.406377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.406377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.418249 (E_RNA) where: Base-Base interactions energy: -113.781 where: short stacking energy: -66.714 Base-Backbone interact. energy: 0.647 local terms energy: -83.284810 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -16.713 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -184.273443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.273443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.299747 (E_RNA) where: Base-Base interactions energy: -101.851 where: short stacking energy: -58.821 Base-Backbone interact. energy: -0.097 local terms energy: -82.351433 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -12.653 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -157.694316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.694316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.694316 (E_RNA) where: Base-Base interactions energy: -85.306 where: short stacking energy: -48.021 Base-Backbone interact. energy: -0.143 local terms energy: -72.245337 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -10.901 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -6.616 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: 35 Temperature: 1.200000 Total energy: -183.462184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.462184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.462184 (E_RNA) where: Base-Base interactions energy: -102.451 where: short stacking energy: -57.318 Base-Backbone interact. energy: -0.606 local terms energy: -80.404465 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -9.027 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: 35 Temperature: 1.250000 Total energy: -151.748765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.748765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.756507 (E_RNA) where: Base-Base interactions energy: -74.578 where: short stacking energy: -49.060 Base-Backbone interact. energy: -0.247 local terms energy: -76.931277 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -3.489 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -130.281083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.281083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.281083 (E_RNA) where: Base-Base interactions energy: -63.738 where: short stacking energy: -35.086 Base-Backbone interact. energy: -0.318 local terms energy: -66.224840 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -5.190 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: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -139.435951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.435951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.465383 (E_RNA) where: Base-Base interactions energy: -72.636 where: short stacking energy: -38.821 Base-Backbone interact. energy: -0.294 local terms energy: -66.535234 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -213.670735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.670735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.670735 (E_RNA) where: Base-Base interactions energy: -112.609 where: short stacking energy: -75.205 Base-Backbone interact. energy: 0.545 local terms energy: -101.606583 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -20.356 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: 36 Temperature: 0.950000 Total energy: -215.994224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.994224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.994224 (E_RNA) where: Base-Base interactions energy: -124.731 where: short stacking energy: -71.817 Base-Backbone interact. energy: -0.119 local terms energy: -91.143875 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -22.164 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: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -219.809684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.809684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.809684 (E_RNA) where: Base-Base interactions energy: -125.483 where: short stacking energy: -91.242 Base-Backbone interact. energy: 0.719 local terms energy: -95.045762 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -24.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -200.019210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.019210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.140676 (E_RNA) where: Base-Base interactions energy: -111.945 where: short stacking energy: -72.529 Base-Backbone interact. energy: -0.030 local terms energy: -88.165792 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -14.467 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -184.780082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.780082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.780082 (E_RNA) where: Base-Base interactions energy: -98.714 where: short stacking energy: -59.110 Base-Backbone interact. energy: -0.095 local terms energy: -85.970868 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -11.584 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: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -162.580757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.580757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.584523 (E_RNA) where: Base-Base interactions energy: -76.714 where: short stacking energy: -45.477 Base-Backbone interact. energy: -0.460 local terms energy: -85.410288 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -6.176 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -154.118338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.118338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.136088 (E_RNA) where: Base-Base interactions energy: -83.582 where: short stacking energy: -39.486 Base-Backbone interact. energy: -0.139 local terms energy: -70.414877 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -4.910 tors. eta vs tors. theta energy: -10.583 Dist. restrs. and SS energy: 0.018 (S_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: 36 Temperature: 1.250000 Total energy: -161.065973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.065973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.222269 (E_RNA) where: Base-Base interactions energy: -81.236 where: short stacking energy: -49.356 Base-Backbone interact. energy: -0.389 local terms energy: -79.596358 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -12.303 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -151.707458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.707458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.763567 (E_RNA) where: Base-Base interactions energy: -86.425 where: short stacking energy: -53.274 Base-Backbone interact. energy: -0.245 local terms energy: -65.094007 where: bonds (distance) C4'-P energy: -8.708 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -6.334 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -125.703453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.703453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.703453 (E_RNA) where: Base-Base interactions energy: -68.790 where: short stacking energy: -34.992 Base-Backbone interact. energy: -0.324 local terms energy: -56.589467 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -0.571 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: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -223.953696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.953696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.953696 (E_RNA) where: Base-Base interactions energy: -123.466 where: short stacking energy: -82.185 Base-Backbone interact. energy: -0.033 local terms energy: -100.454466 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -215.441584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.441584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.449667 (E_RNA) where: Base-Base interactions energy: -120.416 where: short stacking energy: -76.118 Base-Backbone interact. energy: 0.314 local terms energy: -95.348076 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -17.097 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -202.295722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.295722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.364614 (E_RNA) where: Base-Base interactions energy: -110.789 where: short stacking energy: -67.873 Base-Backbone interact. energy: -0.232 local terms energy: -91.343831 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -16.174 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -184.918903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.918903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.935206 (E_RNA) where: Base-Base interactions energy: -99.298 where: short stacking energy: -58.559 Base-Backbone interact. energy: 0.894 local terms energy: -86.531541 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -15.742 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -179.848955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.848955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.898277 (E_RNA) where: Base-Base interactions energy: -94.419 where: short stacking energy: -51.015 Base-Backbone interact. energy: -0.124 local terms energy: -85.355600 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -6.477 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -187.571056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.571056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.574811 (E_RNA) where: Base-Base interactions energy: -102.064 where: short stacking energy: -60.751 Base-Backbone interact. energy: -0.048 local terms energy: -85.462189 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -16.930 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -148.220610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.220610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.220610 (E_RNA) where: Base-Base interactions energy: -67.709 where: short stacking energy: -38.999 Base-Backbone interact. energy: -0.204 local terms energy: -80.307786 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -7.185 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: 37 Temperature: 1.250000 Total energy: -148.658279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.658279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.696004 (E_RNA) where: Base-Base interactions energy: -85.941 where: short stacking energy: -44.802 Base-Backbone interact. energy: 0.322 local terms energy: -63.077058 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -3.024 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -144.592541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.592541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.636684 (E_RNA) where: Base-Base interactions energy: -80.851 where: short stacking energy: -47.706 Base-Backbone interact. energy: 0.110 local terms energy: -63.894812 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -6.176 tors. eta vs tors. theta energy: -11.125 Dist. restrs. and SS energy: 0.044 (S_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: 37 Temperature: 1.350000 Total energy: -142.491716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.491716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.511537 (E_RNA) where: Base-Base interactions energy: -69.214 where: short stacking energy: -42.602 Base-Backbone interact. energy: 0.013 local terms energy: -73.310938 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -7.754 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -232.000249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.000249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.275531 (E_RNA) where: Base-Base interactions energy: -133.116 where: short stacking energy: -89.138 Base-Backbone interact. energy: 1.207 local terms energy: -100.365960 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -224.920158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.920158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.920158 (E_RNA) where: Base-Base interactions energy: -125.895 where: short stacking energy: -85.847 Base-Backbone interact. energy: -0.002 local terms energy: -99.023009 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -20.979 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -188.582883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.582883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.582883 (E_RNA) where: Base-Base interactions energy: -101.135 where: short stacking energy: -60.525 Base-Backbone interact. energy: 0.712 local terms energy: -88.159928 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -13.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -202.677691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.677691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.677691 (E_RNA) where: Base-Base interactions energy: -108.677 where: short stacking energy: -69.680 Base-Backbone interact. energy: -0.160 local terms energy: -93.839798 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -19.628 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: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -182.515366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.515366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.515366 (E_RNA) where: Base-Base interactions energy: -101.722 where: short stacking energy: -65.444 Base-Backbone interact. energy: -0.941 local terms energy: -79.852222 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -9.448 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: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -171.002546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.002546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.002546 (E_RNA) where: Base-Base interactions energy: -85.215 where: short stacking energy: -55.841 Base-Backbone interact. energy: -0.327 local terms energy: -85.460481 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -14.044 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: 38 Temperature: 1.200000 Total energy: -145.384779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.384779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.412418 (E_RNA) where: Base-Base interactions energy: -66.650 where: short stacking energy: -33.074 Base-Backbone interact. energy: 0.152 local terms energy: -78.914999 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -3.736 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -154.377274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.377274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.423308 (E_RNA) where: Base-Base interactions energy: -73.359 where: short stacking energy: -42.801 Base-Backbone interact. energy: -0.349 local terms energy: -80.715240 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -9.455 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -157.423621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.423621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.474901 (E_RNA) where: Base-Base interactions energy: -76.928 where: short stacking energy: -40.827 Base-Backbone interact. energy: -0.063 local terms energy: -80.484201 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -8.885 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -149.700756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.700756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.700756 (E_RNA) where: Base-Base interactions energy: -77.294 where: short stacking energy: -47.804 Base-Backbone interact. energy: -0.068 local terms energy: -72.338489 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -9.388 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: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -248.310830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.310830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.345385 (E_RNA) where: Base-Base interactions energy: -138.931 where: short stacking energy: -93.547 Base-Backbone interact. energy: -0.015 local terms energy: -109.399996 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -229.941143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.941143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.977484 (E_RNA) where: Base-Base interactions energy: -135.007 where: short stacking energy: -84.882 Base-Backbone interact. energy: 0.877 local terms energy: -95.847190 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -24.219 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -214.966761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.966761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.966761 (E_RNA) where: Base-Base interactions energy: -122.210 where: short stacking energy: -77.668 Base-Backbone interact. energy: 0.320 local terms energy: -93.077460 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -200.874784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.874784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.874784 (E_RNA) where: Base-Base interactions energy: -111.453 where: short stacking energy: -72.240 Base-Backbone interact. energy: -0.201 local terms energy: -89.220903 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -14.830 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: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -183.203582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.203582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.222207 (E_RNA) where: Base-Base interactions energy: -104.536 where: short stacking energy: -66.523 Base-Backbone interact. energy: -0.234 local terms energy: -78.452861 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -12.610 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -156.163681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.163681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.248626 (E_RNA) where: Base-Base interactions energy: -82.405 where: short stacking energy: -52.293 Base-Backbone interact. energy: -0.318 local terms energy: -73.525923 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -11.095 flat angles P-C4'-P energy: -7.209 tors. eta vs tors. theta energy: -8.402 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -178.650066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.650066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.671434 (E_RNA) where: Base-Base interactions energy: -102.881 where: short stacking energy: -63.893 Base-Backbone interact. energy: 0.073 local terms energy: -75.863714 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -8.439 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -181.447869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.447869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.482645 (E_RNA) where: Base-Base interactions energy: -101.513 where: short stacking energy: -58.306 Base-Backbone interact. energy: -0.882 local terms energy: -79.087062 where: bonds (distance) C4'-P energy: -13.206 bonds (distance) P-C4' energy: -11.112 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -19.202 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -151.058591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.058591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.139727 (E_RNA) where: Base-Base interactions energy: -77.277 where: short stacking energy: -58.164 Base-Backbone interact. energy: -0.343 local terms energy: -73.519520 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -10.843 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -159.215864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.215864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.221781 (E_RNA) where: Base-Base interactions energy: -84.293 where: short stacking energy: -54.040 Base-Backbone interact. energy: 0.007 local terms energy: -74.935143 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -7.799 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -234.353501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.353501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.353501 (E_RNA) where: Base-Base interactions energy: -130.073 where: short stacking energy: -94.237 Base-Backbone interact. energy: -0.002 local terms energy: -104.278631 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -30.600 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: 40 Temperature: 0.950000 Total energy: -226.449793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.449793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.449793 (E_RNA) where: Base-Base interactions energy: -129.895 where: short stacking energy: -82.942 Base-Backbone interact. energy: -0.187 local terms energy: -96.368634 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -193.909787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.909787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.924036 (E_RNA) where: Base-Base interactions energy: -108.500 where: short stacking energy: -66.414 Base-Backbone interact. energy: 1.124 local terms energy: -86.548913 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -9.473 Dist. restrs. and SS energy: 0.014 (S_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: 40 Temperature: 1.050000 Total energy: -212.738539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.738539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.742249 (E_RNA) where: Base-Base interactions energy: -117.447 where: short stacking energy: -81.156 Base-Backbone interact. energy: 0.015 local terms energy: -95.310192 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -20.968 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -190.457780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.457780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.458820 (E_RNA) where: Base-Base interactions energy: -99.002 where: short stacking energy: -59.671 Base-Backbone interact. energy: -0.529 local terms energy: -90.928115 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -12.575 Dist. restrs. and SS energy: 0.001 (S_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: 40 Temperature: 1.150000 Total energy: -168.302308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.302308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.302308 (E_RNA) where: Base-Base interactions energy: -88.872 where: short stacking energy: -58.869 Base-Backbone interact. energy: -0.262 local terms energy: -79.168055 where: bonds (distance) C4'-P energy: -11.245 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -12.411 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: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -156.155054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.155054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.183202 (E_RNA) where: Base-Base interactions energy: -76.824 where: short stacking energy: -45.142 Base-Backbone interact. energy: -0.107 local terms energy: -79.251995 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -8.767 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -172.847426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.847426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.847426 (E_RNA) where: Base-Base interactions energy: -98.054 where: short stacking energy: -55.118 Base-Backbone interact. energy: -0.249 local terms energy: -74.544783 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -11.519 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -8.564 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: 40 Temperature: 1.300000 Total energy: -154.961601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.961601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.017693 (E_RNA) where: Base-Base interactions energy: -85.578 where: short stacking energy: -59.554 Base-Backbone interact. energy: -0.287 local terms energy: -69.152639 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -12.006 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -11.164 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -143.228609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.228609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.239762 (E_RNA) where: Base-Base interactions energy: -71.502 where: short stacking energy: -45.591 Base-Backbone interact. energy: -0.343 local terms energy: -71.394710 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -236.440547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.440547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.468521 (E_RNA) where: Base-Base interactions energy: -136.397 where: short stacking energy: -90.715 Base-Backbone interact. energy: -0.012 local terms energy: -100.058969 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -23.884 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -226.279642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.279642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.288777 (E_RNA) where: Base-Base interactions energy: -127.140 where: short stacking energy: -83.920 Base-Backbone interact. energy: -0.052 local terms energy: -99.096444 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -184.015527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.015527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.016632 (E_RNA) where: Base-Base interactions energy: -95.237 where: short stacking energy: -70.223 Base-Backbone interact. energy: -0.131 local terms energy: -88.648289 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -17.781 Dist. restrs. and SS energy: 0.001 (S_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: 41 Temperature: 1.050000 Total energy: -207.863312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.863312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.902762 (E_RNA) where: Base-Base interactions energy: -114.159 where: short stacking energy: -70.091 Base-Backbone interact. energy: -0.111 local terms energy: -93.632742 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -19.881 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -170.164386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.164386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.193207 (E_RNA) where: Base-Base interactions energy: -91.836 where: short stacking energy: -51.538 Base-Backbone interact. energy: -0.171 local terms energy: -78.185738 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -11.897 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -169.164863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.164863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.164863 (E_RNA) where: Base-Base interactions energy: -85.639 where: short stacking energy: -51.457 Base-Backbone interact. energy: -0.177 local terms energy: -83.348764 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -10.401 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: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -169.231942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.231942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.231942 (E_RNA) where: Base-Base interactions energy: -94.500 where: short stacking energy: -57.324 Base-Backbone interact. energy: 1.898 local terms energy: -76.629683 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -9.359 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: 41 Temperature: 1.250000 Total energy: -148.846221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.846221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.870748 (E_RNA) where: Base-Base interactions energy: -76.873 where: short stacking energy: -41.332 Base-Backbone interact. energy: -0.129 local terms energy: -71.868687 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -3.605 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -136.193318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.193318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.193318 (E_RNA) where: Base-Base interactions energy: -74.968 where: short stacking energy: -31.691 Base-Backbone interact. energy: -0.522 local terms energy: -60.702839 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: 5.755 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: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -139.464181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.464181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.464181 (E_RNA) where: Base-Base interactions energy: -72.720 where: short stacking energy: -38.856 Base-Backbone interact. energy: -0.176 local terms energy: -66.568157 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -5.818 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: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -232.335171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.335171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.345912 (E_RNA) where: Base-Base interactions energy: -136.548 where: short stacking energy: -84.282 Base-Backbone interact. energy: -0.053 local terms energy: -95.745531 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -24.905 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -231.658754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.658754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.658754 (E_RNA) where: Base-Base interactions energy: -131.449 where: short stacking energy: -77.256 Base-Backbone interact. energy: 0.070 local terms energy: -100.279684 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -24.477 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: 42 Temperature: 1.000000 Total energy: -215.776530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.776530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.776530 (E_RNA) where: Base-Base interactions energy: -115.541 where: short stacking energy: -74.166 Base-Backbone interact. energy: -0.205 local terms energy: -100.030068 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -20.193 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: 42 Temperature: 1.050000 Total energy: -207.349983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.349983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.399541 (E_RNA) where: Base-Base interactions energy: -99.813 where: short stacking energy: -71.429 Base-Backbone interact. energy: -0.087 local terms energy: -107.500402 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -20.754 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -185.008488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.008488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.070083 (E_RNA) where: Base-Base interactions energy: -99.384 where: short stacking energy: -62.635 Base-Backbone interact. energy: -0.836 local terms energy: -84.850431 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -12.193 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -166.790812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.790812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.853605 (E_RNA) where: Base-Base interactions energy: -93.373 where: short stacking energy: -57.999 Base-Backbone interact. energy: -0.227 local terms energy: -73.253347 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -14.042 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -164.197937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.197937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.428257 (E_RNA) where: Base-Base interactions energy: -92.692 where: short stacking energy: -56.271 Base-Backbone interact. energy: -0.141 local terms energy: -71.595126 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -9.182 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -141.934885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.934885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.934885 (E_RNA) where: Base-Base interactions energy: -70.169 where: short stacking energy: -43.154 Base-Backbone interact. energy: 0.332 local terms energy: -72.097579 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -5.576 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: 42 Temperature: 1.300000 Total energy: -145.119915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.119915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.125061 (E_RNA) where: Base-Base interactions energy: -78.446 where: short stacking energy: -45.002 Base-Backbone interact. energy: -0.263 local terms energy: -66.416056 where: bonds (distance) C4'-P energy: -11.202 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -5.932 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -123.116619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.116619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.210216 (E_RNA) where: Base-Base interactions energy: -58.394 where: short stacking energy: -34.391 Base-Backbone interact. energy: -0.682 local terms energy: -64.134145 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -0.204 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -240.781542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.781542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.804687 (E_RNA) where: Base-Base interactions energy: -134.578 where: short stacking energy: -89.067 Base-Backbone interact. energy: -0.192 local terms energy: -106.034572 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -219.561866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.561866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.602682 (E_RNA) where: Base-Base interactions energy: -125.403 where: short stacking energy: -82.124 Base-Backbone interact. energy: -0.087 local terms energy: -94.112201 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -17.917 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -217.670499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.670499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.670499 (E_RNA) where: Base-Base interactions energy: -119.536 where: short stacking energy: -80.679 Base-Backbone interact. energy: -0.227 local terms energy: -97.907766 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -24.644 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: 43 Temperature: 1.050000 Total energy: -208.953634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.953634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.008319 (E_RNA) where: Base-Base interactions energy: -116.128 where: short stacking energy: -70.232 Base-Backbone interact. energy: -0.162 local terms energy: -92.718079 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -182.330790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.330790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.414266 (E_RNA) where: Base-Base interactions energy: -99.295 where: short stacking energy: -56.781 Base-Backbone interact. energy: -0.108 local terms energy: -83.010481 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -12.607 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -178.486762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.486762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.572189 (E_RNA) where: Base-Base interactions energy: -91.983 where: short stacking energy: -53.312 Base-Backbone interact. energy: -0.424 local terms energy: -86.165483 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -9.530 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -151.801393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.801393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.886071 (E_RNA) where: Base-Base interactions energy: -77.086 where: short stacking energy: -38.535 Base-Backbone interact. energy: -0.244 local terms energy: -74.555548 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -13.076 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -148.255839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.255839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.255839 (E_RNA) where: Base-Base interactions energy: -78.305 where: short stacking energy: -47.818 Base-Backbone interact. energy: -0.277 local terms energy: -69.673381 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -9.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -144.572949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.572949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.572949 (E_RNA) where: Base-Base interactions energy: -83.923 where: short stacking energy: -46.131 Base-Backbone interact. energy: -0.177 local terms energy: -60.472411 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -4.537 tors. eta vs tors. theta energy: -1.790 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: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -130.420940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.420940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.420940 (E_RNA) where: Base-Base interactions energy: -66.236 where: short stacking energy: -35.703 Base-Backbone interact. energy: 0.645 local terms energy: -64.829464 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -12.580 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: 0.171 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: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -237.855629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.855629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.855629 (E_RNA) where: Base-Base interactions energy: -132.936 where: short stacking energy: -85.901 Base-Backbone interact. energy: -0.131 local terms energy: -104.788136 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -23.287 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: 44 Temperature: 0.950000 Total energy: -204.883541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.883541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.883541 (E_RNA) where: Base-Base interactions energy: -108.415 where: short stacking energy: -62.859 Base-Backbone interact. energy: -0.139 local terms energy: -96.329547 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -18.355 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: 44 Temperature: 1.000000 Total energy: -211.996733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.996733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.640106 (E_RNA) where: Base-Base interactions energy: -120.186 where: short stacking energy: -75.615 Base-Backbone interact. energy: -0.661 local terms energy: -91.792706 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -21.354 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -199.724190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.724190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.724190 (E_RNA) where: Base-Base interactions energy: -108.225 where: short stacking energy: -63.371 Base-Backbone interact. energy: -0.119 local terms energy: -91.379916 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -14.372 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: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -199.849711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.849711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.849711 (E_RNA) where: Base-Base interactions energy: -106.634 where: short stacking energy: -60.035 Base-Backbone interact. energy: 0.269 local terms energy: -93.485236 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -19.732 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: 44 Temperature: 1.150000 Total energy: -180.050302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.050302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.050302 (E_RNA) where: Base-Base interactions energy: -93.833 where: short stacking energy: -56.953 Base-Backbone interact. energy: -0.485 local terms energy: -85.732474 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -12.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -175.562530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.562530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.587865 (E_RNA) where: Base-Base interactions energy: -100.327 where: short stacking energy: -58.670 Base-Backbone interact. energy: 0.210 local terms energy: -75.470778 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -14.553 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -138.876059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.876059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.876059 (E_RNA) where: Base-Base interactions energy: -64.075 where: short stacking energy: -41.950 Base-Backbone interact. energy: -0.327 local terms energy: -74.473634 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -7.072 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: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -150.575147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.575147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.575147 (E_RNA) where: Base-Base interactions energy: -90.785 where: short stacking energy: -48.954 Base-Backbone interact. energy: -0.154 local terms energy: -59.635838 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -1.157 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: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -134.764611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.764611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.939994 (E_RNA) where: Base-Base interactions energy: -69.361 where: short stacking energy: -38.129 Base-Backbone interact. energy: -0.242 local terms energy: -65.337840 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -4.444 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -234.066241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.066241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.078922 (E_RNA) where: Base-Base interactions energy: -130.994 where: short stacking energy: -87.663 Base-Backbone interact. energy: -0.005 local terms energy: -103.079765 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -22.904 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -233.972878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.972878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.150231 (E_RNA) where: Base-Base interactions energy: -125.911 where: short stacking energy: -86.452 Base-Backbone interact. energy: -0.311 local terms energy: -107.928428 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -24.339 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -193.456143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.456143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.467314 (E_RNA) where: Base-Base interactions energy: -98.875 where: short stacking energy: -60.310 Base-Backbone interact. energy: -0.012 local terms energy: -94.580941 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -16.309 Dist. restrs. and SS energy: 0.011 (S_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: 45 Temperature: 1.050000 Total energy: -213.375023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.375023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.375023 (E_RNA) where: Base-Base interactions energy: -115.903 where: short stacking energy: -72.958 Base-Backbone interact. energy: -0.010 local terms energy: -97.462409 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -17.613 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: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -197.788216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.788216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.789377 (E_RNA) where: Base-Base interactions energy: -103.097 where: short stacking energy: -64.899 Base-Backbone interact. energy: -0.006 local terms energy: -94.686478 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -18.470 Dist. restrs. and SS energy: 0.001 (S_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: 45 Temperature: 1.150000 Total energy: -170.837287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.837287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.837287 (E_RNA) where: Base-Base interactions energy: -99.008 where: short stacking energy: -53.573 Base-Backbone interact. energy: 2.406 local terms energy: -74.235524 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -10.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -155.800015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.800015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.824772 (E_RNA) where: Base-Base interactions energy: -82.067 where: short stacking energy: -50.515 Base-Backbone interact. energy: 1.021 local terms energy: -74.778522 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -4.833 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -132.198459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.198459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.205046 (E_RNA) where: Base-Base interactions energy: -73.385 where: short stacking energy: -42.293 Base-Backbone interact. energy: 0.048 local terms energy: -58.867214 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -6.815 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -145.080543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.080543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.080543 (E_RNA) where: Base-Base interactions energy: -74.602 where: short stacking energy: -39.619 Base-Backbone interact. energy: -0.291 local terms energy: -70.187462 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -12.851 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: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -145.025649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.025649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.149164 (E_RNA) where: Base-Base interactions energy: -76.652 where: short stacking energy: -37.801 Base-Backbone interact. energy: -0.765 local terms energy: -67.732932 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -5.179 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -235.718896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.718896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.725917 (E_RNA) where: Base-Base interactions energy: -131.075 where: short stacking energy: -88.279 Base-Backbone interact. energy: 2.566 local terms energy: -107.216321 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -23.702 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -231.739353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.739353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.816109 (E_RNA) where: Base-Base interactions energy: -124.043 where: short stacking energy: -80.841 Base-Backbone interact. energy: -0.056 local terms energy: -107.717286 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -217.027340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.027340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.027340 (E_RNA) where: Base-Base interactions energy: -111.991 where: short stacking energy: -69.172 Base-Backbone interact. energy: -0.033 local terms energy: -105.002674 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -23.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -174.823214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.823214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.840657 (E_RNA) where: Base-Base interactions energy: -88.575 where: short stacking energy: -52.031 Base-Backbone interact. energy: -0.823 local terms energy: -85.442638 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -9.849 Dist. restrs. and SS energy: 0.017 (S_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: 46 Temperature: 1.100000 Total energy: -192.026549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.026549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.120423 (E_RNA) where: Base-Base interactions energy: -111.004 where: short stacking energy: -68.141 Base-Backbone interact. energy: -0.260 local terms energy: -80.856033 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -15.303 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -174.578425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.578425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.624007 (E_RNA) where: Base-Base interactions energy: -99.379 where: short stacking energy: -56.044 Base-Backbone interact. energy: -0.238 local terms energy: -75.006802 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -8.439 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -160.492804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.492804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.543118 (E_RNA) where: Base-Base interactions energy: -89.965 where: short stacking energy: -57.231 Base-Backbone interact. energy: -0.428 local terms energy: -70.150750 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -9.572 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -156.390965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.390965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.390965 (E_RNA) where: Base-Base interactions energy: -77.167 where: short stacking energy: -42.942 Base-Backbone interact. energy: -0.386 local terms energy: -78.837702 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -10.113 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -163.851741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.851741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.851741 (E_RNA) where: Base-Base interactions energy: -87.694 where: short stacking energy: -48.737 Base-Backbone interact. energy: -0.053 local terms energy: -76.104193 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -9.931 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: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -144.518513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.518513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.518513 (E_RNA) where: Base-Base interactions energy: -74.760 where: short stacking energy: -39.468 Base-Backbone interact. energy: -0.551 local terms energy: -69.207671 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -8.606 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: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -230.592239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.592239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.615987 (E_RNA) where: Base-Base interactions energy: -131.976 where: short stacking energy: -88.024 Base-Backbone interact. energy: -0.144 local terms energy: -98.496863 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.024 (S_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: 47 Temperature: 0.950000 Total energy: -212.630121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.630121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.706313 (E_RNA) where: Base-Base interactions energy: -111.445 where: short stacking energy: -76.478 Base-Backbone interact. energy: 0.176 local terms energy: -101.437686 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -18.880 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -172.703849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.703849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.746633 (E_RNA) where: Base-Base interactions energy: -93.775 where: short stacking energy: -52.765 Base-Backbone interact. energy: -0.269 local terms energy: -78.702296 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -6.587 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -198.682029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.682029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.682029 (E_RNA) where: Base-Base interactions energy: -105.303 where: short stacking energy: -65.789 Base-Backbone interact. energy: 0.282 local terms energy: -93.661252 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -20.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -171.192142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.192142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.192142 (E_RNA) where: Base-Base interactions energy: -89.772 where: short stacking energy: -56.116 Base-Backbone interact. energy: 1.333 local terms energy: -82.753016 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -11.892 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: 47 Temperature: 1.150000 Total energy: -175.857280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.857280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.890886 (E_RNA) where: Base-Base interactions energy: -88.492 where: short stacking energy: -56.835 Base-Backbone interact. energy: -0.257 local terms energy: -87.141016 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -11.279 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -179.909492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.909492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.910682 (E_RNA) where: Base-Base interactions energy: -105.467 where: short stacking energy: -65.193 Base-Backbone interact. energy: -0.034 local terms energy: -74.409487 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -12.317 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -15.637 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -151.379443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.379443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.435469 (E_RNA) where: Base-Base interactions energy: -79.155 where: short stacking energy: -56.855 Base-Backbone interact. energy: 0.605 local terms energy: -72.885348 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -6.769 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -152.093139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.093139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.109913 (E_RNA) where: Base-Base interactions energy: -82.578 where: short stacking energy: -54.874 Base-Backbone interact. energy: -0.114 local terms energy: -69.418135 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -8.667 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -140.375016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.375016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.375016 (E_RNA) where: Base-Base interactions energy: -70.915 where: short stacking energy: -35.538 Base-Backbone interact. energy: 1.174 local terms energy: -70.633728 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -1.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -221.774150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.774150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.774150 (E_RNA) where: Base-Base interactions energy: -118.842 where: short stacking energy: -75.932 Base-Backbone interact. energy: -0.520 local terms energy: -102.412541 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -20.666 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: 48 Temperature: 0.950000 Total energy: -215.609838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.609838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.609838 (E_RNA) where: Base-Base interactions energy: -118.417 where: short stacking energy: -81.066 Base-Backbone interact. energy: -0.090 local terms energy: -97.102436 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -22.378 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: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -219.844414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.844414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.845831 (E_RNA) where: Base-Base interactions energy: -120.800 where: short stacking energy: -81.245 Base-Backbone interact. energy: -0.005 local terms energy: -99.040878 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: 0.001 (S_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: 48 Temperature: 1.050000 Total energy: -174.175063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.175063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.175063 (E_RNA) where: Base-Base interactions energy: -98.074 where: short stacking energy: -59.825 Base-Backbone interact. energy: 0.185 local terms energy: -76.286087 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -10.401 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: 48 Temperature: 1.100000 Total energy: -180.005897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.005897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.016905 (E_RNA) where: Base-Base interactions energy: -97.012 where: short stacking energy: -60.674 Base-Backbone interact. energy: -0.137 local terms energy: -82.868014 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -4.661 tors. eta vs tors. theta energy: -17.120 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -161.207393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.207393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.210298 (E_RNA) where: Base-Base interactions energy: -78.121 where: short stacking energy: -45.046 Base-Backbone interact. energy: -0.763 local terms energy: -82.325907 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -9.897 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -156.511544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.511544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.525883 (E_RNA) where: Base-Base interactions energy: -81.667 where: short stacking energy: -51.871 Base-Backbone interact. energy: -0.154 local terms energy: -74.704536 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -4.587 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -140.684920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.684920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.684920 (E_RNA) where: Base-Base interactions energy: -73.180 where: short stacking energy: -44.017 Base-Backbone interact. energy: -0.093 local terms energy: -67.411672 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: -0.778 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: 48 Temperature: 1.300000 Total energy: -143.509210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.509210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.546543 (E_RNA) where: Base-Base interactions energy: -79.477 where: short stacking energy: -47.870 Base-Backbone interact. energy: -0.338 local terms energy: -63.731858 where: bonds (distance) C4'-P energy: -8.403 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -6.892 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -142.640332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.640332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.640332 (E_RNA) where: Base-Base interactions energy: -68.059 where: short stacking energy: -40.636 Base-Backbone interact. energy: -0.335 local terms energy: -74.246520 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -5.993 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: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -229.651881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.651881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.651881 (E_RNA) where: Base-Base interactions energy: -126.398 where: short stacking energy: -80.164 Base-Backbone interact. energy: -0.138 local terms energy: -103.115822 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -20.892 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: 49 Temperature: 0.950000 Total energy: -224.841290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.841290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.841290 (E_RNA) where: Base-Base interactions energy: -129.788 where: short stacking energy: -80.306 Base-Backbone interact. energy: -0.015 local terms energy: -95.037962 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -17.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -197.224636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.224636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.224636 (E_RNA) where: Base-Base interactions energy: -111.943 where: short stacking energy: -75.348 Base-Backbone interact. energy: 0.943 local terms energy: -86.224394 where: bonds (distance) C4'-P energy: -10.479 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -18.420 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: 49 Temperature: 1.050000 Total energy: -195.564708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.564708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.680994 (E_RNA) where: Base-Base interactions energy: -106.904 where: short stacking energy: -67.488 Base-Backbone interact. energy: -0.083 local terms energy: -88.693350 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -14.439 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -178.770332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.770332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.795477 (E_RNA) where: Base-Base interactions energy: -101.324 where: short stacking energy: -64.998 Base-Backbone interact. energy: -0.025 local terms energy: -77.445949 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -11.978 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -17.676 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -163.213818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.213818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.213818 (E_RNA) where: Base-Base interactions energy: -88.793 where: short stacking energy: -52.189 Base-Backbone interact. energy: -0.276 local terms energy: -74.144764 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -8.131 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: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -172.089169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.089169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.142532 (E_RNA) where: Base-Base interactions energy: -89.696 where: short stacking energy: -45.081 Base-Backbone interact. energy: -0.251 local terms energy: -82.196485 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -5.837 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -143.901008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.901008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.147226 (E_RNA) where: Base-Base interactions energy: -76.401 where: short stacking energy: -45.564 Base-Backbone interact. energy: -0.015 local terms energy: -67.730906 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -3.167 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -141.439476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.439476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.439476 (E_RNA) where: Base-Base interactions energy: -69.771 where: short stacking energy: -30.798 Base-Backbone interact. energy: -0.757 local terms energy: -70.911633 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: 0.440 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: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -130.448181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.448181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.448181 (E_RNA) where: Base-Base interactions energy: -66.361 where: short stacking energy: -36.928 Base-Backbone interact. energy: -0.583 local terms energy: -63.504964 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -2.160 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -230.691360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.691360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.691360 (E_RNA) where: Base-Base interactions energy: -128.472 where: short stacking energy: -81.327 Base-Backbone interact. energy: 1.584 local terms energy: -103.802895 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -20.903 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: 50 Temperature: 0.950000 Total energy: -230.230542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.230542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.230542 (E_RNA) where: Base-Base interactions energy: -124.364 where: short stacking energy: -78.233 Base-Backbone interact. energy: -0.176 local terms energy: -105.691222 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -22.205 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: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -198.231835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.231835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.300435 (E_RNA) where: Base-Base interactions energy: -111.388 where: short stacking energy: -71.597 Base-Backbone interact. energy: -0.175 local terms energy: -86.736736 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -12.976 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -184.630316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.630316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.665260 (E_RNA) where: Base-Base interactions energy: -91.238 where: short stacking energy: -52.432 Base-Backbone interact. energy: -0.099 local terms energy: -93.328027 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -10.910 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -176.408916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.408916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.478008 (E_RNA) where: Base-Base interactions energy: -105.713 where: short stacking energy: -60.830 Base-Backbone interact. energy: 0.154 local terms energy: -70.919784 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -8.332 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -174.260726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.260726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.260726 (E_RNA) where: Base-Base interactions energy: -97.924 where: short stacking energy: -58.600 Base-Backbone interact. energy: -0.083 local terms energy: -76.253826 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -12.750 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: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -161.091313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.091313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.118721 (E_RNA) where: Base-Base interactions energy: -79.672 where: short stacking energy: -45.783 Base-Backbone interact. energy: -0.198 local terms energy: -81.249049 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -9.626 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -171.281009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.281009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.281009 (E_RNA) where: Base-Base interactions energy: -90.922 where: short stacking energy: -51.152 Base-Backbone interact. energy: -0.314 local terms energy: -80.044618 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -12.559 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -133.639368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.639368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.639368 (E_RNA) where: Base-Base interactions energy: -62.212 where: short stacking energy: -38.781 Base-Backbone interact. energy: -0.212 local terms energy: -71.215257 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -6.330 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: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -139.679224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.679224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.712039 (E_RNA) where: Base-Base interactions energy: -73.860 where: short stacking energy: -41.976 Base-Backbone interact. energy: -0.222 local terms energy: -65.630600 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -11.130 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -4.526 Dist. restrs. and SS energy: 0.033 (S_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: 51 Temperature: 0.900000 Total energy: -233.542938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.542938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.542938 (E_RNA) where: Base-Base interactions energy: -126.561 where: short stacking energy: -87.205 Base-Backbone interact. energy: -0.002 local terms energy: -106.979489 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -24.729 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: 51 Temperature: 0.950000 Total energy: -209.524344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.524344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.524344 (E_RNA) where: Base-Base interactions energy: -115.409 where: short stacking energy: -71.255 Base-Backbone interact. energy: -0.245 local terms energy: -93.869842 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -18.431 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: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -190.106287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.106287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.106287 (E_RNA) where: Base-Base interactions energy: -100.929 where: short stacking energy: -71.071 Base-Backbone interact. energy: -0.148 local terms energy: -89.029122 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -15.829 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: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -187.631489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.631489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.674045 (E_RNA) where: Base-Base interactions energy: -93.902 where: short stacking energy: -57.855 Base-Backbone interact. energy: -0.293 local terms energy: -93.478701 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -15.025 Dist. restrs. and SS energy: 0.043 (S_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: 51 Temperature: 1.100000 Total energy: -184.396433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.396433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.402418 (E_RNA) where: Base-Base interactions energy: -97.108 where: short stacking energy: -62.674 Base-Backbone interact. energy: -0.101 local terms energy: -87.193925 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -17.657 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -166.529014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.529014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.652622 (E_RNA) where: Base-Base interactions energy: -86.522 where: short stacking energy: -56.037 Base-Backbone interact. energy: -0.756 local terms energy: -79.375004 where: bonds (distance) C4'-P energy: -9.140 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -13.648 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -148.701237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.701237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.770276 (E_RNA) where: Base-Base interactions energy: -74.072 where: short stacking energy: -36.938 Base-Backbone interact. energy: 1.179 local terms energy: -75.877587 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -1.334 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -152.210827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.210827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.210827 (E_RNA) where: Base-Base interactions energy: -77.879 where: short stacking energy: -37.386 Base-Backbone interact. energy: 0.303 local terms energy: -74.634707 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -5.134 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: 51 Temperature: 1.300000 Total energy: -156.662710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.662710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.666702 (E_RNA) where: Base-Base interactions energy: -76.683 where: short stacking energy: -45.543 Base-Backbone interact. energy: -0.050 local terms energy: -79.934002 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -8.777 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -138.127212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.127212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.425154 (E_RNA) where: Base-Base interactions energy: -67.570 where: short stacking energy: -40.591 Base-Backbone interact. energy: -0.392 local terms energy: -70.463091 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -5.349 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -221.169790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.169790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.169790 (E_RNA) where: Base-Base interactions energy: -126.361 where: short stacking energy: -89.455 Base-Backbone interact. energy: -0.283 local terms energy: -94.525467 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -21.433 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: 52 Temperature: 0.950000 Total energy: -216.261966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.261966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.261966 (E_RNA) where: Base-Base interactions energy: -125.378 where: short stacking energy: -82.038 Base-Backbone interact. energy: -0.139 local terms energy: -90.744150 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -198.994396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.994396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.000476 (E_RNA) where: Base-Base interactions energy: -104.197 where: short stacking energy: -72.206 Base-Backbone interact. energy: -0.120 local terms energy: -94.683535 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -15.284 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -190.385007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.385007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.431605 (E_RNA) where: Base-Base interactions energy: -105.309 where: short stacking energy: -75.726 Base-Backbone interact. energy: 0.675 local terms energy: -85.797462 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -14.410 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -179.469261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.469261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.469261 (E_RNA) where: Base-Base interactions energy: -93.930 where: short stacking energy: -58.089 Base-Backbone interact. energy: -0.471 local terms energy: -85.068612 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -12.032 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: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -155.639279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.639279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.020561 (E_RNA) where: Base-Base interactions energy: -69.996 where: short stacking energy: -52.628 Base-Backbone interact. energy: -0.355 local terms energy: -85.669700 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -9.716 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -154.341644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.341644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.341644 (E_RNA) where: Base-Base interactions energy: -76.572 where: short stacking energy: -44.267 Base-Backbone interact. energy: -0.651 local terms energy: -77.119014 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -12.028 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: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -142.189742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.189742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.433828 (E_RNA) where: Base-Base interactions energy: -63.024 where: short stacking energy: -39.985 Base-Backbone interact. energy: -0.089 local terms energy: -79.320424 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -6.627 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -162.304697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.304697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.304697 (E_RNA) where: Base-Base interactions energy: -98.143 where: short stacking energy: -48.037 Base-Backbone interact. energy: 2.355 local terms energy: -66.516391 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -13.525 flat angles P-C4'-P energy: -2.329 tors. eta vs tors. theta energy: -15.601 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -140.555908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.555908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.649983 (E_RNA) where: Base-Base interactions energy: -68.605 where: short stacking energy: -44.359 Base-Backbone interact. energy: -0.265 local terms energy: -71.779522 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -5.954 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -230.843567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.843567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.843567 (E_RNA) where: Base-Base interactions energy: -133.163 where: short stacking energy: -86.670 Base-Backbone interact. energy: -0.398 local terms energy: -97.281685 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -25.186 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: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -201.305125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.305125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.322847 (E_RNA) where: Base-Base interactions energy: -104.747 where: short stacking energy: -76.736 Base-Backbone interact. energy: -0.428 local terms energy: -96.147274 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -17.407 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -209.202641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.202641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.202641 (E_RNA) where: Base-Base interactions energy: -118.820 where: short stacking energy: -74.336 Base-Backbone interact. energy: -0.044 local terms energy: -90.338053 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -19.158 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: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -168.129399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.129399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.129399 (E_RNA) where: Base-Base interactions energy: -88.056 where: short stacking energy: -55.771 Base-Backbone interact. energy: 0.666 local terms energy: -80.739316 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -5.273 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: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -169.045809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.045809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.055510 (E_RNA) where: Base-Base interactions energy: -89.566 where: short stacking energy: -54.026 Base-Backbone interact. energy: -0.445 local terms energy: -79.044566 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -8.984 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -179.436433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.436433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.439591 (E_RNA) where: Base-Base interactions energy: -104.381 where: short stacking energy: -59.185 Base-Backbone interact. energy: -0.049 local terms energy: -75.010203 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -10.213 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -167.656154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.656154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.017802 (E_RNA) where: Base-Base interactions energy: -87.301 where: short stacking energy: -59.698 Base-Backbone interact. energy: -0.086 local terms energy: -80.631404 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -9.744 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -179.033426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.033426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.051558 (E_RNA) where: Base-Base interactions energy: -108.270 where: short stacking energy: -57.342 Base-Backbone interact. energy: -0.224 local terms energy: -70.558044 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -2.807 tors. eta vs tors. theta energy: -6.685 Dist. restrs. and SS energy: 0.018 (S_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: 53 Temperature: 1.300000 Total energy: -153.571134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.571134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.615453 (E_RNA) where: Base-Base interactions energy: -88.298 where: short stacking energy: -51.247 Base-Backbone interact. energy: -0.325 local terms energy: -64.992600 where: bonds (distance) C4'-P energy: -7.859 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -9.764 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -140.843475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.843475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.911397 (E_RNA) where: Base-Base interactions energy: -65.538 where: short stacking energy: -33.670 Base-Backbone interact. energy: -0.573 local terms energy: -74.800353 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -11.154 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -6.339 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -234.026216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.026216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.046968 (E_RNA) where: Base-Base interactions energy: -129.429 where: short stacking energy: -86.903 Base-Backbone interact. energy: -0.172 local terms energy: -104.445493 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -26.902 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -217.351823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.351823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.441115 (E_RNA) where: Base-Base interactions energy: -115.206 where: short stacking energy: -83.722 Base-Backbone interact. energy: 0.336 local terms energy: -102.570781 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -214.970014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.970014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.972791 (E_RNA) where: Base-Base interactions energy: -120.201 where: short stacking energy: -78.071 Base-Backbone interact. energy: -0.093 local terms energy: -94.679508 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -22.686 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -181.234047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.234047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.234431 (E_RNA) where: Base-Base interactions energy: -88.877 where: short stacking energy: -57.926 Base-Backbone interact. energy: -0.006 local terms energy: -92.351665 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -14.697 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: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -177.030081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.030081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.030081 (E_RNA) where: Base-Base interactions energy: -96.094 where: short stacking energy: -54.948 Base-Backbone interact. energy: -0.022 local terms energy: -80.913900 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -8.015 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: 54 Temperature: 1.150000 Total energy: -173.971887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.971887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.971887 (E_RNA) where: Base-Base interactions energy: -95.658 where: short stacking energy: -52.047 Base-Backbone interact. energy: -0.224 local terms energy: -78.089233 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -6.848 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: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -164.173570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.173570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.191361 (E_RNA) where: Base-Base interactions energy: -80.072 where: short stacking energy: -50.042 Base-Backbone interact. energy: -0.133 local terms energy: -83.987005 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -8.534 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -158.515534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.515534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.515534 (E_RNA) where: Base-Base interactions energy: -80.497 where: short stacking energy: -41.809 Base-Backbone interact. energy: -0.134 local terms energy: -77.884452 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -12.565 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -12.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -146.428566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.428566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.467420 (E_RNA) where: Base-Base interactions energy: -74.995 where: short stacking energy: -38.708 Base-Backbone interact. energy: 0.139 local terms energy: -71.611855 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -4.386 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -152.665563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.665563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.736212 (E_RNA) where: Base-Base interactions energy: -81.248 where: short stacking energy: -44.498 Base-Backbone interact. energy: -0.514 local terms energy: -70.973295 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -7.422 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -234.797612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.797612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.797612 (E_RNA) where: Base-Base interactions energy: -127.221 where: short stacking energy: -85.395 Base-Backbone interact. energy: -0.008 local terms energy: -107.568252 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -24.166 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: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -221.327797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.327797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.346497 (E_RNA) where: Base-Base interactions energy: -128.018 where: short stacking energy: -81.592 Base-Backbone interact. energy: -0.219 local terms energy: -93.109471 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -20.934 Dist. restrs. and SS energy: 0.019 (S_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: -212.010816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.010816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.026438 (E_RNA) where: Base-Base interactions energy: -118.335 where: short stacking energy: -73.565 Base-Backbone interact. energy: -0.082 local terms energy: -93.609017 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -17.694 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -197.104293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.104293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.104293 (E_RNA) where: Base-Base interactions energy: -116.553 where: short stacking energy: -74.707 Base-Backbone interact. energy: -0.280 local terms energy: -80.271283 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -15.040 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: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -195.211468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.211468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.433824 (E_RNA) where: Base-Base interactions energy: -104.608 where: short stacking energy: -72.611 Base-Backbone interact. energy: -0.073 local terms energy: -90.752356 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -16.292 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -181.355277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.355277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.355277 (E_RNA) where: Base-Base interactions energy: -96.842 where: short stacking energy: -50.110 Base-Backbone interact. energy: -0.069 local terms energy: -84.444579 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -10.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -155.741835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.741835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.778868 (E_RNA) where: Base-Base interactions energy: -80.727 where: short stacking energy: -55.282 Base-Backbone interact. energy: -0.188 local terms energy: -74.863516 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -11.190 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -169.765243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.765243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.822607 (E_RNA) where: Base-Base interactions energy: -99.315 where: short stacking energy: -55.189 Base-Backbone interact. energy: 2.907 local terms energy: -73.414008 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -11.540 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -14.868 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -146.722381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.722381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.722381 (E_RNA) where: Base-Base interactions energy: -74.053 where: short stacking energy: -45.365 Base-Backbone interact. energy: -0.327 local terms energy: -72.342340 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -11.147 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: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -129.617568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.617568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.619928 (E_RNA) where: Base-Base interactions energy: -65.672 where: short stacking energy: -26.911 Base-Backbone interact. energy: -0.323 local terms energy: -63.625483 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: 0.097 Dist. restrs. and SS energy: 0.002 (S_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: 56 Temperature: 0.900000 Total energy: -244.078769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.078769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.136458 (E_RNA) where: Base-Base interactions energy: -136.296 where: short stacking energy: -101.943 Base-Backbone interact. energy: -0.205 local terms energy: -107.636007 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -29.006 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -223.686627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.686627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.796808 (E_RNA) where: Base-Base interactions energy: -126.007 where: short stacking energy: -82.351 Base-Backbone interact. energy: -0.106 local terms energy: -97.684186 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -24.853 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -203.577035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.577035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.779669 (E_RNA) where: Base-Base interactions energy: -113.652 where: short stacking energy: -72.866 Base-Backbone interact. energy: 0.171 local terms energy: -90.299260 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -19.181 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -187.411984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.411984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.574727 (E_RNA) where: Base-Base interactions energy: -104.086 where: short stacking energy: -60.258 Base-Backbone interact. energy: -0.052 local terms energy: -83.437175 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -9.152 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -192.412922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.412922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.429097 (E_RNA) where: Base-Base interactions energy: -105.686 where: short stacking energy: -60.436 Base-Backbone interact. energy: -0.486 local terms energy: -86.256770 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -9.252 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -193.036122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.036122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.036122 (E_RNA) where: Base-Base interactions energy: -106.650 where: short stacking energy: -63.591 Base-Backbone interact. energy: -0.390 local terms energy: -85.995472 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -18.337 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -152.376734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.376734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.410827 (E_RNA) where: Base-Base interactions energy: -70.530 where: short stacking energy: -40.384 Base-Backbone interact. energy: -0.092 local terms energy: -81.789437 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -9.776 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -152.047964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.047964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.086586 (E_RNA) where: Base-Base interactions energy: -75.858 where: short stacking energy: -54.432 Base-Backbone interact. energy: -0.082 local terms energy: -76.146777 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -12.274 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -152.576385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.576385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.731683 (E_RNA) where: Base-Base interactions energy: -80.759 where: short stacking energy: -46.423 Base-Backbone interact. energy: -0.309 local terms energy: -71.663429 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -8.174 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -121.321766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.321766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.344403 (E_RNA) where: Base-Base interactions energy: -58.211 where: short stacking energy: -32.602 Base-Backbone interact. energy: 0.938 local terms energy: -64.071353 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -11.022 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -3.009 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -231.357785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.357785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.368480 (E_RNA) where: Base-Base interactions energy: -121.861 where: short stacking energy: -87.483 Base-Backbone interact. energy: -0.059 local terms energy: -109.448043 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -24.425 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -226.642705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.642705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.786819 (E_RNA) where: Base-Base interactions energy: -131.814 where: short stacking energy: -84.621 Base-Backbone interact. energy: -0.048 local terms energy: -94.924701 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -22.383 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -211.762102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.762102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.762102 (E_RNA) where: Base-Base interactions energy: -124.408 where: short stacking energy: -78.776 Base-Backbone interact. energy: -0.059 local terms energy: -87.294922 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -17.452 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: 57 Temperature: 1.050000 Total energy: -214.169884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.169884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.169884 (E_RNA) where: Base-Base interactions energy: -120.509 where: short stacking energy: -77.429 Base-Backbone interact. energy: -0.239 local terms energy: -93.421805 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -24.694 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: 57 Temperature: 1.100000 Total energy: -174.549261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.549261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.587574 (E_RNA) where: Base-Base interactions energy: -91.106 where: short stacking energy: -50.496 Base-Backbone interact. energy: 0.988 local terms energy: -84.469501 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -14.671 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -159.970527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.970527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.970527 (E_RNA) where: Base-Base interactions energy: -87.887 where: short stacking energy: -53.082 Base-Backbone interact. energy: -0.322 local terms energy: -71.761581 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -6.294 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: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -155.678842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.678842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.678842 (E_RNA) where: Base-Base interactions energy: -87.389 where: short stacking energy: -58.638 Base-Backbone interact. energy: 0.761 local terms energy: -69.050383 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -9.793 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: 57 Temperature: 1.250000 Total energy: -175.958290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.958290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.981176 (E_RNA) where: Base-Base interactions energy: -96.191 where: short stacking energy: -55.742 Base-Backbone interact. energy: -0.207 local terms energy: -79.582909 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -13.444 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -162.682263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.682263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.705486 (E_RNA) where: Base-Base interactions energy: -85.072 where: short stacking energy: -48.159 Base-Backbone interact. energy: -0.047 local terms energy: -77.586372 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -8.590 Dist. restrs. and SS energy: 0.023 (S_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: 57 Temperature: 1.350000 Total energy: -138.184378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.184378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.188241 (E_RNA) where: Base-Base interactions energy: -72.980 where: short stacking energy: -40.919 Base-Backbone interact. energy: -0.220 local terms energy: -64.988988 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -9.173 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -3.044 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -239.811544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.811544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.859631 (E_RNA) where: Base-Base interactions energy: -136.123 where: short stacking energy: -90.341 Base-Backbone interact. energy: -0.006 local terms energy: -103.730128 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -204.741575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.741575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.830785 (E_RNA) where: Base-Base interactions energy: -108.983 where: short stacking energy: -72.959 Base-Backbone interact. energy: -0.088 local terms energy: -95.759458 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -211.061563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.061563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.061563 (E_RNA) where: Base-Base interactions energy: -113.944 where: short stacking energy: -75.789 Base-Backbone interact. energy: -0.004 local terms energy: -97.114058 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -22.381 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: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -196.044220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.044220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.044220 (E_RNA) where: Base-Base interactions energy: -104.599 where: short stacking energy: -59.766 Base-Backbone interact. energy: 0.151 local terms energy: -91.595622 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -19.459 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: 58 Temperature: 1.100000 Total energy: -180.871295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.871295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.935223 (E_RNA) where: Base-Base interactions energy: -99.051 where: short stacking energy: -60.293 Base-Backbone interact. energy: -0.233 local terms energy: -81.650904 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -13.508 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -172.582280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.582280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.625512 (E_RNA) where: Base-Base interactions energy: -95.795 where: short stacking energy: -62.933 Base-Backbone interact. energy: -0.171 local terms energy: -76.659391 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -11.959 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -174.585485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.585485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.737456 (E_RNA) where: Base-Base interactions energy: -98.624 where: short stacking energy: -61.276 Base-Backbone interact. energy: -0.141 local terms energy: -75.972879 where: bonds (distance) C4'-P energy: -10.142 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -17.082 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -152.251779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.251779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.319398 (E_RNA) where: Base-Base interactions energy: -77.625 where: short stacking energy: -51.675 Base-Backbone interact. energy: -0.176 local terms energy: -74.518395 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -7.541 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -149.281845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.281845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.294086 (E_RNA) where: Base-Base interactions energy: -69.185 where: short stacking energy: -44.240 Base-Backbone interact. energy: -0.153 local terms energy: -79.956381 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -11.112 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -137.172403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.172403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.565694 (E_RNA) where: Base-Base interactions energy: -70.339 where: short stacking energy: -31.014 Base-Backbone interact. energy: -0.160 local terms energy: -67.067494 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -5.097 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -232.489970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.489970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.489970 (E_RNA) where: Base-Base interactions energy: -129.514 where: short stacking energy: -86.207 Base-Backbone interact. energy: 1.547 local terms energy: -104.522780 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -23.365 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: 59 Temperature: 0.950000 Total energy: -212.196385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.196385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.196385 (E_RNA) where: Base-Base interactions energy: -116.227 where: short stacking energy: -69.895 Base-Backbone interact. energy: 0.513 local terms energy: -96.482067 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -18.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -218.179712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.179712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.181960 (E_RNA) where: Base-Base interactions energy: -127.737 where: short stacking energy: -80.924 Base-Backbone interact. energy: -0.010 local terms energy: -90.434950 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -16.666 Dist. restrs. and SS energy: 0.002 (S_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: 59 Temperature: 1.050000 Total energy: -189.154081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.154081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.157193 (E_RNA) where: Base-Base interactions energy: -109.728 where: short stacking energy: -60.939 Base-Backbone interact. energy: -0.075 local terms energy: -79.354474 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -14.821 Dist. restrs. and SS energy: 0.003 (S_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: 59 Temperature: 1.100000 Total energy: -206.568232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.568232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.660943 (E_RNA) where: Base-Base interactions energy: -110.472 where: short stacking energy: -77.393 Base-Backbone interact. energy: -0.272 local terms energy: -95.917177 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -21.201 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -156.142625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.142625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.151409 (E_RNA) where: Base-Base interactions energy: -82.368 where: short stacking energy: -48.333 Base-Backbone interact. energy: 1.548 local terms energy: -75.332166 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -14.590 Dist. restrs. and SS energy: 0.009 (S_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: 59 Temperature: 1.200000 Total energy: -160.935669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.935669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.000391 (E_RNA) where: Base-Base interactions energy: -87.651 where: short stacking energy: -45.362 Base-Backbone interact. energy: -0.316 local terms energy: -73.033814 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -7.917 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -160.274230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.274230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.274230 (E_RNA) where: Base-Base interactions energy: -90.724 where: short stacking energy: -51.077 Base-Backbone interact. energy: 1.363 local terms energy: -70.913252 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -13.099 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: 59 Temperature: 1.300000 Total energy: -142.489799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.489799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.538407 (E_RNA) where: Base-Base interactions energy: -80.259 where: short stacking energy: -48.407 Base-Backbone interact. energy: -0.287 local terms energy: -61.992632 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -11.142 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -7.010 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -126.305547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.305547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.577295 (E_RNA) where: Base-Base interactions energy: -66.709 where: short stacking energy: -40.885 Base-Backbone interact. energy: -0.754 local terms energy: -59.114986 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -13.084 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -7.203 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -236.506333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.506333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.506333 (E_RNA) where: Base-Base interactions energy: -129.105 where: short stacking energy: -86.762 Base-Backbone interact. energy: 0.822 local terms energy: -108.223232 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -27.644 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: 60 Temperature: 0.950000 Total energy: -231.339796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.339796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.496315 (E_RNA) where: Base-Base interactions energy: -126.668 where: short stacking energy: -91.920 Base-Backbone interact. energy: -0.104 local terms energy: -104.724099 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -27.541 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -224.943594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.943594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.947121 (E_RNA) where: Base-Base interactions energy: -131.073 where: short stacking energy: -86.203 Base-Backbone interact. energy: -0.052 local terms energy: -93.822335 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -26.741 Dist. restrs. and SS energy: 0.004 (S_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: 60 Temperature: 1.050000 Total energy: -182.283788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.283788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.298607 (E_RNA) where: Base-Base interactions energy: -93.244 where: short stacking energy: -57.353 Base-Backbone interact. energy: -0.675 local terms energy: -88.379917 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -14.488 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -193.177684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.177684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.177684 (E_RNA) where: Base-Base interactions energy: -106.052 where: short stacking energy: -63.058 Base-Backbone interact. energy: -0.169 local terms energy: -86.956909 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -14.753 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: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -183.223716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.223716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.223716 (E_RNA) where: Base-Base interactions energy: -103.003 where: short stacking energy: -55.635 Base-Backbone interact. energy: -0.160 local terms energy: -80.060942 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -11.638 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: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -162.443669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.443669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.535518 (E_RNA) where: Base-Base interactions energy: -91.395 where: short stacking energy: -55.737 Base-Backbone interact. energy: 1.185 local terms energy: -72.325391 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -8.092 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -177.987594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.987594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.241719 (E_RNA) where: Base-Base interactions energy: -102.479 where: short stacking energy: -69.261 Base-Backbone interact. energy: -0.226 local terms energy: -75.536388 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -15.402 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -148.720059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.720059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.195837 (E_RNA) where: Base-Base interactions energy: -85.845 where: short stacking energy: -54.426 Base-Backbone interact. energy: -0.462 local terms energy: -62.888824 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -9.274 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -4.049 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -145.078146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.078146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.111888 (E_RNA) where: Base-Base interactions energy: -71.114 where: short stacking energy: -44.410 Base-Backbone interact. energy: -0.334 local terms energy: -73.664061 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -11.571 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -5.306 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -228.719899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.719899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.719899 (E_RNA) where: Base-Base interactions energy: -128.783 where: short stacking energy: -84.920 Base-Backbone interact. energy: -0.202 local terms energy: -99.734990 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -19.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -221.975593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.975593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.975593 (E_RNA) where: Base-Base interactions energy: -123.687 where: short stacking energy: -77.352 Base-Backbone interact. energy: -0.356 local terms energy: -97.932858 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -23.123 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: 61 Temperature: 1.000000 Total energy: -227.433391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.433391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.448611 (E_RNA) where: Base-Base interactions energy: -132.149 where: short stacking energy: -88.307 Base-Backbone interact. energy: 1.016 local terms energy: -96.316080 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -22.441 Dist. restrs. and SS energy: 0.015 (S_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: 61 Temperature: 1.050000 Total energy: -189.982290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.982290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.982290 (E_RNA) where: Base-Base interactions energy: -102.034 where: short stacking energy: -64.560 Base-Backbone interact. energy: 0.193 local terms energy: -88.141717 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -16.771 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: 61 Temperature: 1.100000 Total energy: -180.165419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.165419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.231903 (E_RNA) where: Base-Base interactions energy: -93.346 where: short stacking energy: -51.316 Base-Backbone interact. energy: -0.167 local terms energy: -86.718490 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -10.705 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -160.518519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.518519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.518519 (E_RNA) where: Base-Base interactions energy: -83.703 where: short stacking energy: -50.329 Base-Backbone interact. energy: 3.088 local terms energy: -79.904024 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -8.077 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: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -165.122464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.122464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.201232 (E_RNA) where: Base-Base interactions energy: -91.287 where: short stacking energy: -46.288 Base-Backbone interact. energy: -0.403 local terms energy: -73.511887 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -10.219 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -151.737502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.737502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.737502 (E_RNA) where: Base-Base interactions energy: -83.265 where: short stacking energy: -41.425 Base-Backbone interact. energy: -0.447 local terms energy: -68.025365 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -3.055 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -133.899444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.899444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.959522 (E_RNA) where: Base-Base interactions energy: -74.113 where: short stacking energy: -43.697 Base-Backbone interact. energy: -0.331 local terms energy: -59.514766 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -11.494 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -2.754 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -146.796989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.796989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.012449 (E_RNA) where: Base-Base interactions energy: -64.740 where: short stacking energy: -39.660 Base-Backbone interact. energy: -0.185 local terms energy: -82.087044 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -235.984737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.984737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.027442 (E_RNA) where: Base-Base interactions energy: -133.937 where: short stacking energy: -82.653 Base-Backbone interact. energy: 0.042 local terms energy: -102.132256 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 0.043 (S_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: 62 Temperature: 0.950000 Total energy: -226.358470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.358470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.358470 (E_RNA) where: Base-Base interactions energy: -124.500 where: short stacking energy: -78.772 Base-Backbone interact. energy: -0.136 local terms energy: -101.722229 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -19.837 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: 62 Temperature: 1.000000 Total energy: -218.180120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.180120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.250277 (E_RNA) where: Base-Base interactions energy: -120.713 where: short stacking energy: -77.182 Base-Backbone interact. energy: -0.038 local terms energy: -97.499223 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -196.360743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.360743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.366124 (E_RNA) where: Base-Base interactions energy: -102.627 where: short stacking energy: -68.258 Base-Backbone interact. energy: -0.165 local terms energy: -93.574343 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 0.005 (S_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: 62 Temperature: 1.100000 Total energy: -187.583006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.583006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.668171 (E_RNA) where: Base-Base interactions energy: -92.347 where: short stacking energy: -53.138 Base-Backbone interact. energy: -0.190 local terms energy: -95.131598 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -15.223 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -153.102835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.102835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.102835 (E_RNA) where: Base-Base interactions energy: -77.368 where: short stacking energy: -50.047 Base-Backbone interact. energy: -0.030 local terms energy: -75.704551 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -9.049 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: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -160.234981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.234981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.264590 (E_RNA) where: Base-Base interactions energy: -85.965 where: short stacking energy: -39.604 Base-Backbone interact. energy: -0.376 local terms energy: -73.923659 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -9.686 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -11.525 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -143.373798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.373798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.373798 (E_RNA) where: Base-Base interactions energy: -73.024 where: short stacking energy: -37.234 Base-Backbone interact. energy: -0.323 local terms energy: -70.026633 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -3.939 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: 62 Temperature: 1.300000 Total energy: -143.560270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.560270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.597327 (E_RNA) where: Base-Base interactions energy: -62.959 where: short stacking energy: -36.237 Base-Backbone interact. energy: -0.101 local terms energy: -80.537747 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -13.580 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -106.579012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.579012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.310407 (E_RNA) where: Base-Base interactions energy: -44.207 where: short stacking energy: -36.803 Base-Backbone interact. energy: -0.307 local terms energy: -62.796584 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -237.828048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.828048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.828048 (E_RNA) where: Base-Base interactions energy: -131.077 where: short stacking energy: -84.803 Base-Backbone interact. energy: -0.108 local terms energy: -106.642615 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -24.250 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: 63 Temperature: 0.950000 Total energy: -209.859272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.859272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.859272 (E_RNA) where: Base-Base interactions energy: -118.218 where: short stacking energy: -73.440 Base-Backbone interact. energy: -0.172 local terms energy: -91.468725 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -20.996 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: 63 Temperature: 1.000000 Total energy: -217.665750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.665750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.692729 (E_RNA) where: Base-Base interactions energy: -120.316 where: short stacking energy: -76.597 Base-Backbone interact. energy: -0.134 local terms energy: -97.242949 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -201.288950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.288950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.288950 (E_RNA) where: Base-Base interactions energy: -114.643 where: short stacking energy: -72.232 Base-Backbone interact. energy: 1.987 local terms energy: -88.632430 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -14.897 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: 63 Temperature: 1.100000 Total energy: -194.095589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.095589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.121684 (E_RNA) where: Base-Base interactions energy: -109.457 where: short stacking energy: -69.330 Base-Backbone interact. energy: -0.098 local terms energy: -84.566817 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -15.062 Dist. restrs. and SS energy: 0.026 (S_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: 63 Temperature: 1.150000 Total energy: -167.323388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.323388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.353645 (E_RNA) where: Base-Base interactions energy: -95.054 where: short stacking energy: -52.681 Base-Backbone interact. energy: -0.491 local terms energy: -71.808461 where: bonds (distance) C4'-P energy: -11.260 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -171.659684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.659684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.746205 (E_RNA) where: Base-Base interactions energy: -90.076 where: short stacking energy: -59.149 Base-Backbone interact. energy: -0.077 local terms energy: -81.592579 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -14.489 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -151.459025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.459025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.527002 (E_RNA) where: Base-Base interactions energy: -79.971 where: short stacking energy: -45.780 Base-Backbone interact. energy: 0.178 local terms energy: -71.733724 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -148.911409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.911409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.911409 (E_RNA) where: Base-Base interactions energy: -77.276 where: short stacking energy: -50.486 Base-Backbone interact. energy: 0.423 local terms energy: -72.057734 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -11.637 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -8.832 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -125.423805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.423805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.428274 (E_RNA) where: Base-Base interactions energy: -62.196 where: short stacking energy: -36.063 Base-Backbone interact. energy: -0.321 local terms energy: -62.911438 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -5.341 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -221.418858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.418858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.418858 (E_RNA) where: Base-Base interactions energy: -124.071 where: short stacking energy: -74.933 Base-Backbone interact. energy: -0.068 local terms energy: -97.280240 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -20.143 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: 64 Temperature: 0.950000 Total energy: -221.836377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.836377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.846408 (E_RNA) where: Base-Base interactions energy: -123.812 where: short stacking energy: -77.730 Base-Backbone interact. energy: 0.494 local terms energy: -98.527679 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -15.794 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -208.333691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.333691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.333691 (E_RNA) where: Base-Base interactions energy: -113.821 where: short stacking energy: -76.916 Base-Backbone interact. energy: -0.086 local terms energy: -94.426786 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -19.142 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: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -194.678581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.678581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.030859 (E_RNA) where: Base-Base interactions energy: -97.664 where: short stacking energy: -67.551 Base-Backbone interact. energy: -0.388 local terms energy: -96.979099 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -191.802521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.802521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.802521 (E_RNA) where: Base-Base interactions energy: -118.151 where: short stacking energy: -73.843 Base-Backbone interact. energy: 0.875 local terms energy: -74.526462 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -16.960 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: 64 Temperature: 1.150000 Total energy: -185.658799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.658799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.871204 (E_RNA) where: Base-Base interactions energy: -89.711 where: short stacking energy: -52.544 Base-Backbone interact. energy: -0.305 local terms energy: -95.855314 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -16.379 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -144.311095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.311095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.311095 (E_RNA) where: Base-Base interactions energy: -74.052 where: short stacking energy: -43.280 Base-Backbone interact. energy: -0.450 local terms energy: -69.809258 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -6.285 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -149.201920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.201920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.276916 (E_RNA) where: Base-Base interactions energy: -74.696 where: short stacking energy: -43.778 Base-Backbone interact. energy: -0.161 local terms energy: -74.420091 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -10.760 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -145.355235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.355235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.396788 (E_RNA) where: Base-Base interactions energy: -81.918 where: short stacking energy: -43.536 Base-Backbone interact. energy: -0.443 local terms energy: -63.035734 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -9.194 Dist. restrs. and SS energy: 0.042 (S_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: 64 Temperature: 1.350000 Total energy: -131.183359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.183359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.183359 (E_RNA) where: Base-Base interactions energy: -66.696 where: short stacking energy: -39.346 Base-Backbone interact. energy: -0.128 local terms energy: -64.359062 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -11.665 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -8.657 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: 65 Temperature: 0.900000 Total energy: -234.293150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.293150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.334448 (E_RNA) where: Base-Base interactions energy: -137.092 where: short stacking energy: -80.757 Base-Backbone interact. energy: -0.023 local terms energy: -97.220364 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -20.420 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -241.209769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.209769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.252790 (E_RNA) where: Base-Base interactions energy: -139.000 where: short stacking energy: -90.242 Base-Backbone interact. energy: -0.077 local terms energy: -102.175450 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -191.904189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.904189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.003804 (E_RNA) where: Base-Base interactions energy: -100.582 where: short stacking energy: -71.329 Base-Backbone interact. energy: -0.033 local terms energy: -91.388812 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -195.598116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.598116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.598116 (E_RNA) where: Base-Base interactions energy: -109.606 where: short stacking energy: -69.099 Base-Backbone interact. energy: -0.073 local terms energy: -85.918447 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -17.214 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: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -190.307599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.307599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.341788 (E_RNA) where: Base-Base interactions energy: -96.545 where: short stacking energy: -66.571 Base-Backbone interact. energy: 0.085 local terms energy: -93.882329 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -20.315 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -160.427648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.427648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.427648 (E_RNA) where: Base-Base interactions energy: -78.766 where: short stacking energy: -44.306 Base-Backbone interact. energy: -0.391 local terms energy: -81.270577 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -6.721 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: 65 Temperature: 1.200000 Total energy: -163.581712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.581712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.581712 (E_RNA) where: Base-Base interactions energy: -86.181 where: short stacking energy: -49.132 Base-Backbone interact. energy: -0.217 local terms energy: -77.183850 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -7.240 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: 65 Temperature: 1.250000 Total energy: -142.476246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.476246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.616649 (E_RNA) where: Base-Base interactions energy: -73.243 where: short stacking energy: -47.327 Base-Backbone interact. energy: -0.258 local terms energy: -69.115373 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -11.847 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -8.019 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -152.175563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.175563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.189214 (E_RNA) where: Base-Base interactions energy: -81.201 where: short stacking energy: -51.578 Base-Backbone interact. energy: 2.080 local terms energy: -73.068452 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -9.213 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -130.540541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.540541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.622310 (E_RNA) where: Base-Base interactions energy: -65.209 where: short stacking energy: -36.800 Base-Backbone interact. energy: 1.299 local terms energy: -66.711549 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -1.086 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -242.570738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.570738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.637937 (E_RNA) where: Base-Base interactions energy: -130.893 where: short stacking energy: -84.707 Base-Backbone interact. energy: -0.280 local terms energy: -111.464730 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -25.800 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -227.114574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.114574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.178193 (E_RNA) where: Base-Base interactions energy: -125.949 where: short stacking energy: -83.914 Base-Backbone interact. energy: -0.010 local terms energy: -101.219044 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -21.125 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -202.999835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.999835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.999835 (E_RNA) where: Base-Base interactions energy: -110.697 where: short stacking energy: -70.928 Base-Backbone interact. energy: -0.216 local terms energy: -92.086849 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -19.993 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: 66 Temperature: 1.050000 Total energy: -174.449310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.449310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.805960 (E_RNA) where: Base-Base interactions energy: -90.103 where: short stacking energy: -51.995 Base-Backbone interact. energy: -0.122 local terms energy: -84.581706 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -7.868 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -203.381782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.381782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.416690 (E_RNA) where: Base-Base interactions energy: -116.200 where: short stacking energy: -67.021 Base-Backbone interact. energy: -0.114 local terms energy: -87.102414 where: bonds (distance) C4'-P energy: -10.420 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -21.350 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -166.912359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.912359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.211181 (E_RNA) where: Base-Base interactions energy: -81.578 where: short stacking energy: -45.868 Base-Backbone interact. energy: 0.774 local terms energy: -86.406918 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -11.095 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -157.792747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.792747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.816194 (E_RNA) where: Base-Base interactions energy: -82.785 where: short stacking energy: -46.682 Base-Backbone interact. energy: -1.036 local terms energy: -73.995562 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -7.101 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -150.078677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.078677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.161000 (E_RNA) where: Base-Base interactions energy: -83.072 where: short stacking energy: -54.547 Base-Backbone interact. energy: -0.230 local terms energy: -66.858791 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -138.819877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.819877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.826972 (E_RNA) where: Base-Base interactions energy: -74.115 where: short stacking energy: -44.784 Base-Backbone interact. energy: -0.030 local terms energy: -64.682176 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -4.853 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -134.609390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.609390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.689234 (E_RNA) where: Base-Base interactions energy: -68.240 where: short stacking energy: -43.394 Base-Backbone interact. energy: -0.423 local terms energy: -66.026113 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -2.586 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -256.158574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.158574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.158574 (E_RNA) where: Base-Base interactions energy: -141.394 where: short stacking energy: -98.828 Base-Backbone interact. energy: -0.004 local terms energy: -114.760272 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -29.469 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: 67 Temperature: 0.950000 Total energy: -226.599201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.599201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.692685 (E_RNA) where: Base-Base interactions energy: -123.494 where: short stacking energy: -80.980 Base-Backbone interact. energy: -0.333 local terms energy: -102.865656 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -19.424 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -211.981932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.981932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.981932 (E_RNA) where: Base-Base interactions energy: -119.511 where: short stacking energy: -77.482 Base-Backbone interact. energy: -0.150 local terms energy: -92.321186 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -23.520 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: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -202.298137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.298137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.298137 (E_RNA) where: Base-Base interactions energy: -119.212 where: short stacking energy: -58.648 Base-Backbone interact. energy: 2.139 local terms energy: -85.225408 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -13.146 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: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -170.642990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.642990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.644027 (E_RNA) where: Base-Base interactions energy: -89.086 where: short stacking energy: -60.760 Base-Backbone interact. energy: 1.729 local terms energy: -83.286387 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -11.223 Dist. restrs. and SS energy: 0.001 (S_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: 67 Temperature: 1.150000 Total energy: -186.042167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.042167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.103423 (E_RNA) where: Base-Base interactions energy: -95.592 where: short stacking energy: -65.889 Base-Backbone interact. energy: -0.145 local terms energy: -90.366420 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -13.090 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -171.581144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.581144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.640364 (E_RNA) where: Base-Base interactions energy: -98.123 where: short stacking energy: -63.502 Base-Backbone interact. energy: -0.374 local terms energy: -73.144009 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -13.939 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -153.873778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.873778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.873778 (E_RNA) where: Base-Base interactions energy: -79.232 where: short stacking energy: -48.307 Base-Backbone interact. energy: -0.056 local terms energy: -74.586157 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -4.861 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: 67 Temperature: 1.300000 Total energy: -140.203978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.203978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.203978 (E_RNA) where: Base-Base interactions energy: -63.528 where: short stacking energy: -34.161 Base-Backbone interact. energy: -0.229 local terms energy: -76.446960 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -4.632 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: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -139.643864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.643864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.643864 (E_RNA) where: Base-Base interactions energy: -72.923 where: short stacking energy: -44.618 Base-Backbone interact. energy: 0.515 local terms energy: -67.235183 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -8.144 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: 68 Temperature: 0.900000 Total energy: -222.975165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.975165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.979043 (E_RNA) where: Base-Base interactions energy: -137.607 where: short stacking energy: -83.244 Base-Backbone interact. energy: -0.006 local terms energy: -85.365801 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -17.805 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -245.652539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.652539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.652539 (E_RNA) where: Base-Base interactions energy: -142.219 where: short stacking energy: -91.469 Base-Backbone interact. energy: -0.006 local terms energy: -103.427708 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -212.418434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.418434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.418434 (E_RNA) where: Base-Base interactions energy: -111.849 where: short stacking energy: -75.519 Base-Backbone interact. energy: -0.036 local terms energy: -100.533441 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -19.919 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: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -204.813992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.813992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.818677 (E_RNA) where: Base-Base interactions energy: -121.356 where: short stacking energy: -84.294 Base-Backbone interact. energy: -0.035 local terms energy: -83.427250 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -20.038 Dist. restrs. and SS energy: 0.005 (S_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: 68 Temperature: 1.100000 Total energy: -189.753136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.753136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.755244 (E_RNA) where: Base-Base interactions energy: -106.287 where: short stacking energy: -68.293 Base-Backbone interact. energy: -0.276 local terms energy: -83.192384 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -13.079 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -165.880523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.880523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.913677 (E_RNA) where: Base-Base interactions energy: -77.157 where: short stacking energy: -49.373 Base-Backbone interact. energy: -0.182 local terms energy: -88.574458 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -12.002 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -167.001423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.001423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.001423 (E_RNA) where: Base-Base interactions energy: -85.649 where: short stacking energy: -50.484 Base-Backbone interact. energy: -0.708 local terms energy: -80.645175 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -11.456 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -147.105033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.105033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.157779 (E_RNA) where: Base-Base interactions energy: -68.813 where: short stacking energy: -39.769 Base-Backbone interact. energy: -0.161 local terms energy: -78.183855 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -9.904 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -150.486731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.486731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.486731 (E_RNA) where: Base-Base interactions energy: -77.515 where: short stacking energy: -47.463 Base-Backbone interact. energy: -0.127 local terms energy: -72.844441 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -8.323 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: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -133.325550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.325550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.325550 (E_RNA) where: Base-Base interactions energy: -69.356 where: short stacking energy: -40.961 Base-Backbone interact. energy: -0.191 local terms energy: -63.778845 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: 3.479 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: 69 Temperature: 0.900000 Total energy: -233.907470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.907470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.907470 (E_RNA) where: Base-Base interactions energy: -131.952 where: short stacking energy: -90.273 Base-Backbone interact. energy: -0.465 local terms energy: -101.490836 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -23.669 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: 69 Temperature: 0.950000 Total energy: -231.297163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.297163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.308459 (E_RNA) where: Base-Base interactions energy: -130.654 where: short stacking energy: -78.562 Base-Backbone interact. energy: -0.130 local terms energy: -100.524075 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -211.484409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.484409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.484409 (E_RNA) where: Base-Base interactions energy: -115.893 where: short stacking energy: -71.144 Base-Backbone interact. energy: -0.072 local terms energy: -95.520231 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -15.650 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: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -207.242680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.242680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.285976 (E_RNA) where: Base-Base interactions energy: -111.134 where: short stacking energy: -71.194 Base-Backbone interact. energy: -0.137 local terms energy: -96.015479 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -18.702 Dist. restrs. and SS energy: 0.043 (S_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: 69 Temperature: 1.100000 Total energy: -182.699812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.699812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.194318 (E_RNA) where: Base-Base interactions energy: -100.177 where: short stacking energy: -56.811 Base-Backbone interact. energy: -0.036 local terms energy: -82.980844 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -14.470 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -173.748486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.748486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.748486 (E_RNA) where: Base-Base interactions energy: -94.292 where: short stacking energy: -57.192 Base-Backbone interact. energy: 0.106 local terms energy: -79.562554 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -13.683 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: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -157.428656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.428656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.453074 (E_RNA) where: Base-Base interactions energy: -78.601 where: short stacking energy: -50.899 Base-Backbone interact. energy: -0.735 local terms energy: -78.117552 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -12.932 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. 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: -154.276671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.276671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.298658 (E_RNA) where: Base-Base interactions energy: -88.715 where: short stacking energy: -44.190 Base-Backbone interact. energy: -0.952 local terms energy: -64.631800 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -4.755 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -138.688828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.688828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.688828 (E_RNA) where: Base-Base interactions energy: -74.802 where: short stacking energy: -42.362 Base-Backbone interact. energy: 0.876 local terms energy: -64.762269 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -4.342 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: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -135.021147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.021147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.081306 (E_RNA) where: Base-Base interactions energy: -61.157 where: short stacking energy: -33.171 Base-Backbone interact. energy: -0.086 local terms energy: -73.838455 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -6.591 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -261.375077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.375077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.420482 (E_RNA) where: Base-Base interactions energy: -144.215 where: short stacking energy: -100.562 Base-Backbone interact. energy: -0.015 local terms energy: -117.190331 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -33.688 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -216.461519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.461519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.713816 (E_RNA) where: Base-Base interactions energy: -127.693 where: short stacking energy: -76.638 Base-Backbone interact. energy: -0.116 local terms energy: -88.904460 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -15.367 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -212.284126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.284126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.330939 (E_RNA) where: Base-Base interactions energy: -114.037 where: short stacking energy: -74.758 Base-Backbone interact. energy: -0.015 local terms energy: -98.278385 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -19.945 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -191.664663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.664663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.664663 (E_RNA) where: Base-Base interactions energy: -107.279 where: short stacking energy: -60.467 Base-Backbone interact. energy: -0.399 local terms energy: -83.986388 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -11.674 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: 70 Temperature: 1.100000 Total energy: -196.255033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.255033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.255033 (E_RNA) where: Base-Base interactions energy: -110.537 where: short stacking energy: -70.522 Base-Backbone interact. energy: -0.111 local terms energy: -85.607788 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -15.098 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: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -188.655313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.655313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.655313 (E_RNA) where: Base-Base interactions energy: -100.710 where: short stacking energy: -60.963 Base-Backbone interact. energy: -0.146 local terms energy: -87.799266 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -14.891 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: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -166.685183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.685183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.824710 (E_RNA) where: Base-Base interactions energy: -87.736 where: short stacking energy: -56.390 Base-Backbone interact. energy: -0.167 local terms energy: -78.921493 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -10.738 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -154.116914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.116914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.116914 (E_RNA) where: Base-Base interactions energy: -83.375 where: short stacking energy: -57.892 Base-Backbone interact. energy: 0.468 local terms energy: -71.210057 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -9.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -158.528664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.528664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.528664 (E_RNA) where: Base-Base interactions energy: -85.664 where: short stacking energy: -45.889 Base-Backbone interact. energy: 0.951 local terms energy: -73.815774 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -8.141 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: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -150.096009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.096009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.397390 (E_RNA) where: Base-Base interactions energy: -66.556 where: short stacking energy: -49.724 Base-Backbone interact. energy: -0.211 local terms energy: -83.630592 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -7.761 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -260.631490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.631490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.631490 (E_RNA) where: Base-Base interactions energy: -139.788 where: short stacking energy: -99.174 Base-Backbone interact. energy: -0.000 local terms energy: -120.843175 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -31.641 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: 71 Temperature: 0.950000 Total energy: -225.562032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.562032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.577898 (E_RNA) where: Base-Base interactions energy: -123.758 where: short stacking energy: -81.188 Base-Backbone interact. energy: 1.069 local terms energy: -102.889376 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.016 (S_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: 71 Temperature: 1.000000 Total energy: -211.188566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.188566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.204626 (E_RNA) where: Base-Base interactions energy: -117.061 where: short stacking energy: -70.111 Base-Backbone interact. energy: -0.086 local terms energy: -94.057692 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -18.405 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -193.032261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.032261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.361926 (E_RNA) where: Base-Base interactions energy: -106.013 where: short stacking energy: -54.994 Base-Backbone interact. energy: -0.085 local terms energy: -87.264251 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -19.077 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -175.370340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.370340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.370340 (E_RNA) where: Base-Base interactions energy: -97.188 where: short stacking energy: -57.936 Base-Backbone interact. energy: -0.103 local terms energy: -78.079059 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -16.925 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: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -163.669368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.669368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.934835 (E_RNA) where: Base-Base interactions energy: -88.667 where: short stacking energy: -62.625 Base-Backbone interact. energy: -0.147 local terms energy: -75.120928 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -13.051 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -172.903822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.903822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.903822 (E_RNA) where: Base-Base interactions energy: -93.491 where: short stacking energy: -58.428 Base-Backbone interact. energy: -0.330 local terms energy: -79.083420 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -6.877 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: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -148.261597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.261597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.303956 (E_RNA) where: Base-Base interactions energy: -77.116 where: short stacking energy: -46.295 Base-Backbone interact. energy: 2.323 local terms energy: -73.511212 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -10.266 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -142.396885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.396885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.413687 (E_RNA) where: Base-Base interactions energy: -81.783 where: short stacking energy: -38.078 Base-Backbone interact. energy: -0.147 local terms energy: -60.483999 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -5.508 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -142.858798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.858798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.858798 (E_RNA) where: Base-Base interactions energy: -70.788 where: short stacking energy: -41.773 Base-Backbone interact. energy: 0.958 local terms energy: -73.028805 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -5.880 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: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -245.657350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.657350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.667463 (E_RNA) where: Base-Base interactions energy: -141.640 where: short stacking energy: -97.537 Base-Backbone interact. energy: -0.105 local terms energy: -103.922540 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -28.073 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -228.002633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.002633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.002633 (E_RNA) where: Base-Base interactions energy: -132.826 where: short stacking energy: -78.416 Base-Backbone interact. energy: -0.137 local terms energy: -95.039709 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -17.299 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -210.198210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.198210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.602317 (E_RNA) where: Base-Base interactions energy: -109.117 where: short stacking energy: -63.582 Base-Backbone interact. energy: -0.235 local terms energy: -101.250520 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -19.789 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -220.814686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.814686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.826437 (E_RNA) where: Base-Base interactions energy: -116.720 where: short stacking energy: -76.486 Base-Backbone interact. energy: -0.147 local terms energy: -103.958968 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -165.591185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.591185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.602832 (E_RNA) where: Base-Base interactions energy: -82.711 where: short stacking energy: -59.166 Base-Backbone interact. energy: 0.850 local terms energy: -83.741136 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -11.967 Dist. restrs. and SS energy: 0.012 (S_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: 72 Temperature: 1.150000 Total energy: -171.199682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.199682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.202325 (E_RNA) where: Base-Base interactions energy: -93.542 where: short stacking energy: -51.004 Base-Backbone interact. energy: -0.170 local terms energy: -77.489947 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -6.432 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -155.200108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.200108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.213965 (E_RNA) where: Base-Base interactions energy: -79.043 where: short stacking energy: -49.967 Base-Backbone interact. energy: -0.271 local terms energy: -75.899403 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -12.498 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -7.371 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -137.123596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.123596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.457316 (E_RNA) where: Base-Base interactions energy: -66.872 where: short stacking energy: -41.624 Base-Backbone interact. energy: -0.088 local terms energy: -70.498061 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -7.574 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -151.440051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.440051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.447343 (E_RNA) where: Base-Base interactions energy: -74.493 where: short stacking energy: -43.635 Base-Backbone interact. energy: 1.262 local terms energy: -78.216232 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -10.526 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -132.423220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.423220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.502877 (E_RNA) where: Base-Base interactions energy: -62.039 where: short stacking energy: -41.515 Base-Backbone interact. energy: 0.166 local terms energy: -70.629615 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -1.636 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -250.110638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.110638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.110751 (E_RNA) where: Base-Base interactions energy: -141.381 where: short stacking energy: -99.905 Base-Backbone interact. energy: -0.019 local terms energy: -108.711567 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -29.587 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: 73 Temperature: 0.950000 Total energy: -207.636946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.636946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.649541 (E_RNA) where: Base-Base interactions energy: -116.112 where: short stacking energy: -67.600 Base-Backbone interact. energy: -0.204 local terms energy: -91.333740 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -13.671 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -198.955468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.955468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.955468 (E_RNA) where: Base-Base interactions energy: -105.521 where: short stacking energy: -59.392 Base-Backbone interact. energy: 0.087 local terms energy: -93.521597 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -15.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -202.315519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.315519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.315519 (E_RNA) where: Base-Base interactions energy: -110.056 where: short stacking energy: -84.334 Base-Backbone interact. energy: -0.088 local terms energy: -92.171862 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -21.248 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: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -200.795871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.795871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.795871 (E_RNA) where: Base-Base interactions energy: -109.072 where: short stacking energy: -70.088 Base-Backbone interact. energy: -0.022 local terms energy: -91.701365 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -15.089 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: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -160.330026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.330026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.330026 (E_RNA) where: Base-Base interactions energy: -87.566 where: short stacking energy: -53.507 Base-Backbone interact. energy: 0.907 local terms energy: -73.671236 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -7.174 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: 73 Temperature: 1.200000 Total energy: -165.883002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.883002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.303431 (E_RNA) where: Base-Base interactions energy: -93.895 where: short stacking energy: -51.803 Base-Backbone interact. energy: -0.049 local terms energy: -72.360014 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -6.555 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -164.425087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.425087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.516774 (E_RNA) where: Base-Base interactions energy: -80.853 where: short stacking energy: -45.940 Base-Backbone interact. energy: 2.501 local terms energy: -86.164241 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -12.423 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -137.515061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.515061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.515061 (E_RNA) where: Base-Base interactions energy: -67.783 where: short stacking energy: -28.705 Base-Backbone interact. energy: -0.408 local terms energy: -69.324277 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: 5.110 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: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -126.584757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.584757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.768915 (E_RNA) where: Base-Base interactions energy: -62.999 where: short stacking energy: -39.451 Base-Backbone interact. energy: 0.315 local terms energy: -64.084594 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -0.070 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -239.675046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.675046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.734923 (E_RNA) where: Base-Base interactions energy: -126.843 where: short stacking energy: -85.467 Base-Backbone interact. energy: -0.001 local terms energy: -112.890709 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -27.770 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -212.731885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.731885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.777013 (E_RNA) where: Base-Base interactions energy: -110.430 where: short stacking energy: -66.685 Base-Backbone interact. energy: -0.194 local terms energy: -102.153317 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -183.804224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.804224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.859374 (E_RNA) where: Base-Base interactions energy: -91.017 where: short stacking energy: -61.018 Base-Backbone interact. energy: 0.970 local terms energy: -93.812275 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -14.943 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -194.920485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.920485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.920485 (E_RNA) where: Base-Base interactions energy: -103.471 where: short stacking energy: -71.798 Base-Backbone interact. energy: -0.006 local terms energy: -91.443843 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -20.151 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: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -157.695785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.695785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.697761 (E_RNA) where: Base-Base interactions energy: -77.400 where: short stacking energy: -49.388 Base-Backbone interact. energy: -0.174 local terms energy: -80.123882 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -10.923 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -169.574673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.574673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.746600 (E_RNA) where: Base-Base interactions energy: -87.684 where: short stacking energy: -53.672 Base-Backbone interact. energy: -1.151 local terms energy: -80.911504 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -14.494 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -170.178072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.178072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.214108 (E_RNA) where: Base-Base interactions energy: -86.624 where: short stacking energy: -47.998 Base-Backbone interact. energy: -0.152 local terms energy: -83.437886 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -14.282 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -152.184649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.184649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.188493 (E_RNA) where: Base-Base interactions energy: -73.044 where: short stacking energy: -39.532 Base-Backbone interact. energy: -0.443 local terms energy: -78.701069 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -4.983 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -138.388950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.388950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.517328 (E_RNA) where: Base-Base interactions energy: -71.955 where: short stacking energy: -34.098 Base-Backbone interact. energy: -0.448 local terms energy: -66.114465 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -2.137 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -136.826048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.826048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.992266 (E_RNA) where: Base-Base interactions energy: -63.821 where: short stacking energy: -32.433 Base-Backbone interact. energy: -0.174 local terms energy: -72.996584 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -3.662 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -231.144168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.144168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.260656 (E_RNA) where: Base-Base interactions energy: -125.925 where: short stacking energy: -87.262 Base-Backbone interact. energy: -0.170 local terms energy: -105.165847 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -21.151 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -229.970956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.970956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.970956 (E_RNA) where: Base-Base interactions energy: -137.033 where: short stacking energy: -82.009 Base-Backbone interact. energy: -0.205 local terms energy: -92.732463 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -18.881 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -212.220919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.220919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.275760 (E_RNA) where: Base-Base interactions energy: -116.342 where: short stacking energy: -81.284 Base-Backbone interact. energy: -0.327 local terms energy: -95.605842 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -196.824977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.824977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.824977 (E_RNA) where: Base-Base interactions energy: -105.711 where: short stacking energy: -64.411 Base-Backbone interact. energy: 1.176 local terms energy: -92.289508 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -14.306 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: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -180.654167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.654167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.695481 (E_RNA) where: Base-Base interactions energy: -98.474 where: short stacking energy: -66.516 Base-Backbone interact. energy: 0.276 local terms energy: -82.497733 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -14.461 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -175.546579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.546579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.709050 (E_RNA) where: Base-Base interactions energy: -85.706 where: short stacking energy: -59.931 Base-Backbone interact. energy: 0.174 local terms energy: -90.176637 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -15.731 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -147.269711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.269711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.271568 (E_RNA) where: Base-Base interactions energy: -81.587 where: short stacking energy: -52.173 Base-Backbone interact. energy: -0.032 local terms energy: -65.653053 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -5.616 tors. eta vs tors. theta energy: -4.842 Dist. restrs. and SS energy: 0.002 (S_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: 75 Temperature: 1.250000 Total energy: -152.890046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.890046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.944282 (E_RNA) where: Base-Base interactions energy: -80.337 where: short stacking energy: -45.804 Base-Backbone interact. energy: -0.266 local terms energy: -72.340700 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -9.762 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -137.017531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.017531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.025955 (E_RNA) where: Base-Base interactions energy: -60.645 where: short stacking energy: -32.594 Base-Backbone interact. energy: -0.368 local terms energy: -76.013142 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -9.826 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -140.540319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.540319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.621874 (E_RNA) where: Base-Base interactions energy: -76.179 where: short stacking energy: -47.303 Base-Backbone interact. energy: 1.662 local terms energy: -66.103926 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -11.482 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -4.414 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -251.016563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.016563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.016563 (E_RNA) where: Base-Base interactions energy: -139.974 where: short stacking energy: -92.567 Base-Backbone interact. energy: -0.006 local terms energy: -111.036794 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -31.272 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -227.284905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.284905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.465111 (E_RNA) where: Base-Base interactions energy: -124.949 where: short stacking energy: -80.873 Base-Backbone interact. energy: -0.037 local terms energy: -102.479575 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -21.721 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -216.604225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.604225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.604225 (E_RNA) where: Base-Base interactions energy: -124.985 where: short stacking energy: -80.434 Base-Backbone interact. energy: 0.431 local terms energy: -92.050163 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -21.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -181.875702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.875702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.875702 (E_RNA) where: Base-Base interactions energy: -99.686 where: short stacking energy: -58.182 Base-Backbone interact. energy: -0.286 local terms energy: -81.903741 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -9.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -169.408663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.408663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.408663 (E_RNA) where: Base-Base interactions energy: -74.314 where: short stacking energy: -50.211 Base-Backbone interact. energy: -0.017 local terms energy: -95.077597 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -21.096 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: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -174.108006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.108006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.108006 (E_RNA) where: Base-Base interactions energy: -89.716 where: short stacking energy: -46.555 Base-Backbone interact. energy: -0.249 local terms energy: -84.142405 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -9.625 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -147.398266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.398266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.398266 (E_RNA) where: Base-Base interactions energy: -76.903 where: short stacking energy: -46.550 Base-Backbone interact. energy: -0.219 local terms energy: -70.276313 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: -8.212 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: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -150.690372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.690372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.693666 (E_RNA) where: Base-Base interactions energy: -71.132 where: short stacking energy: -42.852 Base-Backbone interact. energy: -0.376 local terms energy: -79.186256 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -12.512 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -13.681 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -151.172466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.172466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.229332 (E_RNA) where: Base-Base interactions energy: -69.437 where: short stacking energy: -45.205 Base-Backbone interact. energy: 1.627 local terms energy: -83.419237 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -6.847 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -140.225389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.225389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.604769 (E_RNA) where: Base-Base interactions energy: -68.993 where: short stacking energy: -46.622 Base-Backbone interact. energy: -0.706 local terms energy: -70.906472 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -11.171 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -239.912183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.912183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.038064 (E_RNA) where: Base-Base interactions energy: -133.615 where: short stacking energy: -92.337 Base-Backbone interact. energy: -0.112 local terms energy: -106.310758 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -26.986 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -238.768861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.768861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.768861 (E_RNA) where: Base-Base interactions energy: -129.161 where: short stacking energy: -94.036 Base-Backbone interact. energy: -0.008 local terms energy: -109.599424 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -27.733 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: 77 Temperature: 1.000000 Total energy: -215.976436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.976436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.027890 (E_RNA) where: Base-Base interactions energy: -115.927 where: short stacking energy: -78.257 Base-Backbone interact. energy: -0.176 local terms energy: -99.924862 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -23.301 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -191.876409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.876409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.876409 (E_RNA) where: Base-Base interactions energy: -101.937 where: short stacking energy: -71.220 Base-Backbone interact. energy: -0.157 local terms energy: -89.782495 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -14.257 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: 77 Temperature: 1.100000 Total energy: -166.997971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.997971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.997971 (E_RNA) where: Base-Base interactions energy: -97.422 where: short stacking energy: -57.158 Base-Backbone interact. energy: -0.204 local terms energy: -69.372633 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -8.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -192.959133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.959133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.959133 (E_RNA) where: Base-Base interactions energy: -109.679 where: short stacking energy: -68.833 Base-Backbone interact. energy: -0.117 local terms energy: -83.163132 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -14.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -169.228685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.228685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.228685 (E_RNA) where: Base-Base interactions energy: -87.973 where: short stacking energy: -58.130 Base-Backbone interact. energy: -0.302 local terms energy: -80.953916 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -10.836 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: 77 Temperature: 1.250000 Total energy: -158.396069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.396069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.396069 (E_RNA) where: Base-Base interactions energy: -81.855 where: short stacking energy: -45.214 Base-Backbone interact. energy: -0.200 local terms energy: -76.341327 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -11.858 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: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -142.248302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.248302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.248302 (E_RNA) where: Base-Base interactions energy: -68.918 where: short stacking energy: -39.930 Base-Backbone interact. energy: -0.237 local terms energy: -73.094057 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -10.582 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: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -130.324247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.324247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.324247 (E_RNA) where: Base-Base interactions energy: -65.899 where: short stacking energy: -37.671 Base-Backbone interact. energy: -0.446 local terms energy: -63.979707 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -5.330 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: 78 Temperature: 0.900000 Total energy: -225.792797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.792797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.867916 (E_RNA) where: Base-Base interactions energy: -122.163 where: short stacking energy: -82.081 Base-Backbone interact. energy: 0.127 local terms energy: -103.831998 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -233.413199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.413199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.432927 (E_RNA) where: Base-Base interactions energy: -131.834 where: short stacking energy: -87.102 Base-Backbone interact. energy: -0.130 local terms energy: -101.469350 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -24.545 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -204.919313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.919313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.970128 (E_RNA) where: Base-Base interactions energy: -110.966 where: short stacking energy: -69.235 Base-Backbone interact. energy: -0.478 local terms energy: -93.525648 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -16.748 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -201.982426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.982426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.023210 (E_RNA) where: Base-Base interactions energy: -106.370 where: short stacking energy: -68.701 Base-Backbone interact. energy: -0.159 local terms energy: -95.494784 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -16.626 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -171.527436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.527436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.540584 (E_RNA) where: Base-Base interactions energy: -85.291 where: short stacking energy: -46.265 Base-Backbone interact. energy: -0.069 local terms energy: -86.180685 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -11.132 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -205.954240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.954240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.966950 (E_RNA) where: Base-Base interactions energy: -107.514 where: short stacking energy: -75.809 Base-Backbone interact. energy: -0.206 local terms energy: -98.246676 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -22.771 Dist. restrs. and SS energy: 0.013 (S_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: 78 Temperature: 1.200000 Total energy: -162.967347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.967347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.424707 (E_RNA) where: Base-Base interactions energy: -81.335 where: short stacking energy: -53.631 Base-Backbone interact. energy: -0.255 local terms energy: -81.834426 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -11.616 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -158.511802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.511802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.511802 (E_RNA) where: Base-Base interactions energy: -87.929 where: short stacking energy: -48.194 Base-Backbone interact. energy: -0.326 local terms energy: -70.256132 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -10.996 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: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -150.532710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.532710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.590819 (E_RNA) where: Base-Base interactions energy: -84.770 where: short stacking energy: -52.453 Base-Backbone interact. energy: -0.243 local terms energy: -65.578009 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -8.921 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -157.360006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.360006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.438437 (E_RNA) where: Base-Base interactions energy: -78.640 where: short stacking energy: -56.922 Base-Backbone interact. energy: -0.628 local terms energy: -78.170192 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -4.157 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -227.781592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.781592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.781592 (E_RNA) where: Base-Base interactions energy: -129.204 where: short stacking energy: -73.342 Base-Backbone interact. energy: -0.263 local terms energy: -98.314305 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -20.237 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: 79 Temperature: 0.950000 Total energy: -217.872962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.872962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.999193 (E_RNA) where: Base-Base interactions energy: -122.799 where: short stacking energy: -74.087 Base-Backbone interact. energy: -0.170 local terms energy: -95.029999 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -13.411 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -219.174580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.174580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.189606 (E_RNA) where: Base-Base interactions energy: -115.268 where: short stacking energy: -71.696 Base-Backbone interact. energy: -0.142 local terms energy: -103.779990 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -18.352 Dist. restrs. and SS energy: 0.015 (S_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: 79 Temperature: 1.050000 Total energy: -179.601931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.601931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.658989 (E_RNA) where: Base-Base interactions energy: -92.359 where: short stacking energy: -59.273 Base-Backbone interact. energy: 0.113 local terms energy: -87.412309 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -11.993 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -173.462145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.462145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.552170 (E_RNA) where: Base-Base interactions energy: -96.499 where: short stacking energy: -54.718 Base-Backbone interact. energy: -0.345 local terms energy: -76.708392 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -8.595 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -180.740186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.740186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.746633 (E_RNA) where: Base-Base interactions energy: -96.799 where: short stacking energy: -63.213 Base-Backbone interact. energy: -0.283 local terms energy: -83.663883 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -17.848 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -157.678710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.678710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.693493 (E_RNA) where: Base-Base interactions energy: -86.554 where: short stacking energy: -50.793 Base-Backbone interact. energy: -0.243 local terms energy: -70.895987 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -6.256 Dist. restrs. and SS energy: 0.015 (S_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: 79 Temperature: 1.250000 Total energy: -141.733334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.733334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.164930 (E_RNA) where: Base-Base interactions energy: -84.713 where: short stacking energy: -50.699 Base-Backbone interact. energy: 0.130 local terms energy: -57.581343 where: bonds (distance) C4'-P energy: -9.190 bonds (distance) P-C4' energy: -12.535 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -5.446 tors. eta vs tors. theta energy: -8.851 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -133.315166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.315166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.768674 (E_RNA) where: Base-Base interactions energy: -60.699 where: short stacking energy: -30.486 Base-Backbone interact. energy: 0.242 local terms energy: -73.311309 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: 0.739 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -150.526897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.526897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.526897 (E_RNA) where: Base-Base interactions energy: -77.963 where: short stacking energy: -43.995 Base-Backbone interact. energy: -0.201 local terms energy: -72.362078 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -2.191 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: 80 Temperature: 0.900000 Total energy: -221.426392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.426392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.434837 (E_RNA) where: Base-Base interactions energy: -120.979 where: short stacking energy: -76.084 Base-Backbone interact. energy: 0.297 local terms energy: -100.752226 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -23.690 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -237.097491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.097491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.097491 (E_RNA) where: Base-Base interactions energy: -135.293 where: short stacking energy: -88.586 Base-Backbone interact. energy: -0.153 local terms energy: -101.651149 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -19.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -215.398033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.398033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.398033 (E_RNA) where: Base-Base interactions energy: -115.826 where: short stacking energy: -73.475 Base-Backbone interact. energy: -0.002 local terms energy: -99.569924 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -20.746 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: 80 Temperature: 1.050000 Total energy: -202.466702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.466702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.466702 (E_RNA) where: Base-Base interactions energy: -104.163 where: short stacking energy: -65.781 Base-Backbone interact. energy: -0.066 local terms energy: -98.237287 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -18.458 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: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -187.302250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.302250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.438693 (E_RNA) where: Base-Base interactions energy: -99.616 where: short stacking energy: -69.623 Base-Backbone interact. energy: 2.072 local terms energy: -89.894793 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -18.264 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -166.706360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.706360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.706360 (E_RNA) where: Base-Base interactions energy: -80.439 where: short stacking energy: -50.192 Base-Backbone interact. energy: 0.821 local terms energy: -87.088584 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -14.441 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: 80 Temperature: 1.200000 Total energy: -167.008232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.008232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.488276 (E_RNA) where: Base-Base interactions energy: -86.744 where: short stacking energy: -49.701 Base-Backbone interact. energy: -0.101 local terms energy: -80.643278 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -15.201 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -139.930453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.930453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.930453 (E_RNA) where: Base-Base interactions energy: -77.666 where: short stacking energy: -46.328 Base-Backbone interact. energy: -0.242 local terms energy: -62.023162 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -5.558 tors. eta vs tors. theta energy: -5.779 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: 80 Temperature: 1.300000 Total energy: -157.978764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.978764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.102554 (E_RNA) where: Base-Base interactions energy: -81.531 where: short stacking energy: -46.400 Base-Backbone interact. energy: -0.139 local terms energy: -76.431564 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -8.820 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -141.478802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.478802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.886607 (E_RNA) where: Base-Base interactions energy: -72.387 where: short stacking energy: -37.356 Base-Backbone interact. energy: 0.023 local terms energy: -69.522411 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -4.278 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -245.165716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.165716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.169935 (E_RNA) where: Base-Base interactions energy: -135.661 where: short stacking energy: -89.470 Base-Backbone interact. energy: -0.064 local terms energy: -109.444516 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -28.779 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -218.969172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.969172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.969172 (E_RNA) where: Base-Base interactions energy: -123.448 where: short stacking energy: -80.328 Base-Backbone interact. energy: -0.115 local terms energy: -95.405929 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -216.112846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.112846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.124557 (E_RNA) where: Base-Base interactions energy: -118.598 where: short stacking energy: -78.978 Base-Backbone interact. energy: -0.776 local terms energy: -96.750494 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -24.213 Dist. restrs. and SS energy: 0.012 (S_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: 81 Temperature: 1.050000 Total energy: -223.921888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.921888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.033037 (E_RNA) where: Base-Base interactions energy: -122.806 where: short stacking energy: -85.642 Base-Backbone interact. energy: -0.006 local terms energy: -101.221243 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -175.480556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.480556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.570879 (E_RNA) where: Base-Base interactions energy: -101.974 where: short stacking energy: -62.332 Base-Backbone interact. energy: -0.432 local terms energy: -73.165724 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -10.008 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -187.002350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.002350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.146160 (E_RNA) where: Base-Base interactions energy: -103.698 where: short stacking energy: -64.385 Base-Backbone interact. energy: -0.044 local terms energy: -83.404717 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -14.818 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -154.628420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.628420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.649407 (E_RNA) where: Base-Base interactions energy: -75.658 where: short stacking energy: -47.937 Base-Backbone interact. energy: -0.205 local terms energy: -78.785636 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -10.782 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -152.310523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.310523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.416714 (E_RNA) where: Base-Base interactions energy: -87.831 where: short stacking energy: -49.214 Base-Backbone interact. energy: -0.234 local terms energy: -64.351223 where: bonds (distance) C4'-P energy: -11.137 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -5.893 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -150.565688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.565688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.725675 (E_RNA) where: Base-Base interactions energy: -76.575 where: short stacking energy: -42.778 Base-Backbone interact. energy: -0.665 local terms energy: -73.485242 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -9.956 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -127.941991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.941991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.006614 (E_RNA) where: Base-Base interactions energy: -61.142 where: short stacking energy: -27.905 Base-Backbone interact. energy: -0.185 local terms energy: -66.679369 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -7.619 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -230.546346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.546346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.562463 (E_RNA) where: Base-Base interactions energy: -123.582 where: short stacking energy: -85.853 Base-Backbone interact. energy: -0.013 local terms energy: -106.967435 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -219.041179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.041179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.041179 (E_RNA) where: Base-Base interactions energy: -122.572 where: short stacking energy: -75.089 Base-Backbone interact. energy: -0.168 local terms energy: -96.301403 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -18.401 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -199.297113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.297113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.297113 (E_RNA) where: Base-Base interactions energy: -107.355 where: short stacking energy: -79.635 Base-Backbone interact. energy: 0.772 local terms energy: -92.713675 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -22.991 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: 82 Temperature: 1.050000 Total energy: -197.658606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.658606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.766447 (E_RNA) where: Base-Base interactions energy: -118.963 where: short stacking energy: -74.147 Base-Backbone interact. energy: -0.236 local terms energy: -78.567136 where: bonds (distance) C4'-P energy: -11.910 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -17.527 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -171.663308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.663308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.707075 (E_RNA) where: Base-Base interactions energy: -90.418 where: short stacking energy: -52.173 Base-Backbone interact. energy: -0.201 local terms energy: -81.088726 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -8.115 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -165.275580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.275580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.275580 (E_RNA) where: Base-Base interactions energy: -82.295 where: short stacking energy: -49.034 Base-Backbone interact. energy: -0.243 local terms energy: -82.737379 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -8.507 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: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -171.983167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.983167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.983167 (E_RNA) where: Base-Base interactions energy: -94.774 where: short stacking energy: -56.100 Base-Backbone interact. energy: -0.086 local terms energy: -77.123262 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -12.323 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -152.477248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.477248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.477248 (E_RNA) where: Base-Base interactions energy: -76.475 where: short stacking energy: -47.843 Base-Backbone interact. energy: -0.221 local terms energy: -75.781283 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -5.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -150.966191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.966191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.228958 (E_RNA) where: Base-Base interactions energy: -83.567 where: short stacking energy: -50.468 Base-Backbone interact. energy: -0.173 local terms energy: -67.488558 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -8.295 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -150.244107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.244107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.316322 (E_RNA) where: Base-Base interactions energy: -82.522 where: short stacking energy: -52.490 Base-Backbone interact. energy: -0.599 local terms energy: -67.194443 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -9.053 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -231.621877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.621877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.621877 (E_RNA) where: Base-Base interactions energy: -128.871 where: short stacking energy: -88.573 Base-Backbone interact. energy: -0.105 local terms energy: -102.646174 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -25.812 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: 83 Temperature: 0.950000 Total energy: -219.432045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.432045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.432045 (E_RNA) where: Base-Base interactions energy: -120.798 where: short stacking energy: -81.143 Base-Backbone interact. energy: 1.365 local terms energy: -99.998737 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -17.879 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: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -195.403563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.403563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.403563 (E_RNA) where: Base-Base interactions energy: -98.411 where: short stacking energy: -55.691 Base-Backbone interact. energy: -0.179 local terms energy: -96.813155 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -13.265 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: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -182.337376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.337376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.337376 (E_RNA) where: Base-Base interactions energy: -101.708 where: short stacking energy: -69.724 Base-Backbone interact. energy: -0.058 local terms energy: -80.571161 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -11.284 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: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -191.375706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.375706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.406034 (E_RNA) where: Base-Base interactions energy: -98.407 where: short stacking energy: -56.554 Base-Backbone interact. energy: -0.324 local terms energy: -92.675057 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -14.561 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -160.693159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.693159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.693159 (E_RNA) where: Base-Base interactions energy: -82.460 where: short stacking energy: -54.396 Base-Backbone interact. energy: -0.128 local terms energy: -78.105060 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -9.666 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: 83 Temperature: 1.200000 Total energy: -128.347901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.347901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.608507 (E_RNA) where: Base-Base interactions energy: -55.208 where: short stacking energy: -44.320 Base-Backbone interact. energy: 0.068 local terms energy: -74.468892 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -8.613 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -151.091278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.091278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.099878 (E_RNA) where: Base-Base interactions energy: -75.615 where: short stacking energy: -41.155 Base-Backbone interact. energy: -0.158 local terms energy: -75.327158 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -7.507 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. 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: -155.962097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.962097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.127674 (E_RNA) where: Base-Base interactions energy: -78.126 where: short stacking energy: -46.583 Base-Backbone interact. energy: -0.458 local terms energy: -77.544119 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -6.065 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -156.153897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.153897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.153897 (E_RNA) where: Base-Base interactions energy: -76.064 where: short stacking energy: -43.388 Base-Backbone interact. energy: 0.446 local terms energy: -80.535538 where: bonds (distance) C4'-P energy: -8.822 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -13.833 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: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -238.649721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.649721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.837142 (E_RNA) where: Base-Base interactions energy: -132.351 where: short stacking energy: -90.325 Base-Backbone interact. energy: -0.103 local terms energy: -106.382750 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -23.085 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -211.352274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.352274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.362670 (E_RNA) where: Base-Base interactions energy: -112.571 where: short stacking energy: -74.228 Base-Backbone interact. energy: -0.069 local terms energy: -98.722563 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -18.771 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -222.728168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.728168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.739402 (E_RNA) where: Base-Base interactions energy: -128.208 where: short stacking energy: -89.176 Base-Backbone interact. energy: -0.021 local terms energy: -94.510710 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -23.321 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -192.293337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.293337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.293337 (E_RNA) where: Base-Base interactions energy: -103.519 where: short stacking energy: -72.683 Base-Backbone interact. energy: -0.008 local terms energy: -88.766428 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -18.249 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: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -186.924056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.924056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.012249 (E_RNA) where: Base-Base interactions energy: -112.801 where: short stacking energy: -73.351 Base-Backbone interact. energy: -0.125 local terms energy: -74.086564 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -14.544 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -203.970729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.970729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.979648 (E_RNA) where: Base-Base interactions energy: -113.102 where: short stacking energy: -64.713 Base-Backbone interact. energy: -0.198 local terms energy: -90.679572 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 0.009 (S_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: 84 Temperature: 1.200000 Total energy: -151.974714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.974714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.992326 (E_RNA) where: Base-Base interactions energy: -72.863 where: short stacking energy: -44.056 Base-Backbone interact. energy: -0.460 local terms energy: -78.669109 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -9.068 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -170.416666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.416666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.416666 (E_RNA) where: Base-Base interactions energy: -87.048 where: short stacking energy: -47.535 Base-Backbone interact. energy: -0.138 local terms energy: -83.230857 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -9.346 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: 84 Temperature: 1.300000 Total energy: -148.818045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.818045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.846789 (E_RNA) where: Base-Base interactions energy: -76.474 where: short stacking energy: -44.981 Base-Backbone interact. energy: -0.914 local terms energy: -71.458647 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -14.955 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -133.568393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.568393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.592654 (E_RNA) where: Base-Base interactions energy: -57.319 where: short stacking energy: -33.018 Base-Backbone interact. energy: -0.030 local terms energy: -76.243928 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -5.936 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -226.903613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.903613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.906722 (E_RNA) where: Base-Base interactions energy: -127.352 where: short stacking energy: -82.613 Base-Backbone interact. energy: -0.053 local terms energy: -99.502439 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -21.422 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -223.608547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.608547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.650105 (E_RNA) where: Base-Base interactions energy: -129.870 where: short stacking energy: -90.410 Base-Backbone interact. energy: -0.042 local terms energy: -93.737320 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -196.310327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.310327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.310327 (E_RNA) where: Base-Base interactions energy: -112.669 where: short stacking energy: -68.631 Base-Backbone interact. energy: 1.113 local terms energy: -84.753926 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -13.858 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: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -195.728973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.728973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.734173 (E_RNA) where: Base-Base interactions energy: -111.397 where: short stacking energy: -65.535 Base-Backbone interact. energy: -0.390 local terms energy: -83.947589 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -14.314 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -183.363549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.363549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.435046 (E_RNA) where: Base-Base interactions energy: -94.403 where: short stacking energy: -53.152 Base-Backbone interact. energy: -0.786 local terms energy: -88.245599 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -9.777 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -168.848597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.848597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.848597 (E_RNA) where: Base-Base interactions energy: -96.239 where: short stacking energy: -70.044 Base-Backbone interact. energy: 0.385 local terms energy: -72.994421 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -13.509 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -14.617 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -154.974052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.974052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.059191 (E_RNA) where: Base-Base interactions energy: -75.895 where: short stacking energy: -45.338 Base-Backbone interact. energy: 0.796 local terms energy: -79.960672 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -10.801 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -152.368471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.368471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.474102 (E_RNA) where: Base-Base interactions energy: -78.729 where: short stacking energy: -44.909 Base-Backbone interact. energy: -0.187 local terms energy: -73.558189 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -6.124 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -141.007520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.007520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.010205 (E_RNA) where: Base-Base interactions energy: -69.144 where: short stacking energy: -35.469 Base-Backbone interact. energy: -0.328 local terms energy: -71.538200 where: bonds (distance) C4'-P energy: -10.762 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -2.665 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -148.065167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.065167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.151979 (E_RNA) where: Base-Base interactions energy: -74.874 where: short stacking energy: -52.055 Base-Backbone interact. energy: -0.211 local terms energy: -73.066722 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -9.160 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -230.401644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.401644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.414427 (E_RNA) where: Base-Base interactions energy: -132.410 where: short stacking energy: -88.494 Base-Backbone interact. energy: -0.029 local terms energy: -97.975781 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -24.674 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -212.852036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.852036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.852036 (E_RNA) where: Base-Base interactions energy: -121.592 where: short stacking energy: -71.973 Base-Backbone interact. energy: -0.071 local terms energy: -91.189105 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -12.989 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: 86 Temperature: 1.000000 Total energy: -203.860930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.860930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.860930 (E_RNA) where: Base-Base interactions energy: -117.083 where: short stacking energy: -72.527 Base-Backbone interact. energy: 1.805 local terms energy: -88.582924 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -18.473 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: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -206.627903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.627903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.765416 (E_RNA) where: Base-Base interactions energy: -115.253 where: short stacking energy: -69.862 Base-Backbone interact. energy: -0.386 local terms energy: -91.125915 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -14.103 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -188.429091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.429091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.429091 (E_RNA) where: Base-Base interactions energy: -97.979 where: short stacking energy: -60.054 Base-Backbone interact. energy: -0.086 local terms energy: -90.364182 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -13.502 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: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -156.657139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.657139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.657139 (E_RNA) where: Base-Base interactions energy: -90.632 where: short stacking energy: -58.414 Base-Backbone interact. energy: -0.194 local terms energy: -65.831285 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -6.703 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -168.616032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.616032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.616032 (E_RNA) where: Base-Base interactions energy: -97.136 where: short stacking energy: -57.713 Base-Backbone interact. energy: -0.207 local terms energy: -71.272938 where: bonds (distance) C4'-P energy: -9.129 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -10.605 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: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -157.921214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.921214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.971115 (E_RNA) where: Base-Base interactions energy: -83.080 where: short stacking energy: -49.815 Base-Backbone interact. energy: -0.223 local terms energy: -74.668186 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -9.367 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -152.987337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.987337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.987337 (E_RNA) where: Base-Base interactions energy: -80.479 where: short stacking energy: -50.371 Base-Backbone interact. energy: -0.221 local terms energy: -72.287493 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -6.630 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: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -136.266017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.266017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.331063 (E_RNA) where: Base-Base interactions energy: -74.362 where: short stacking energy: -44.468 Base-Backbone interact. energy: -0.494 local terms energy: -61.474281 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: 0.668 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -231.834511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.834511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.834511 (E_RNA) where: Base-Base interactions energy: -123.001 where: short stacking energy: -85.514 Base-Backbone interact. energy: 0.257 local terms energy: -109.090265 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -28.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -229.580144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.580144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.580144 (E_RNA) where: Base-Base interactions energy: -131.279 where: short stacking energy: -80.604 Base-Backbone interact. energy: -0.106 local terms energy: -98.194994 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -24.170 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: 87 Temperature: 1.000000 Total energy: -193.774346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.774346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.774346 (E_RNA) where: Base-Base interactions energy: -107.614 where: short stacking energy: -59.999 Base-Backbone interact. energy: -0.858 local terms energy: -85.301711 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -9.586 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: 87 Temperature: 1.050000 Total energy: -203.336911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.336911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.538866 (E_RNA) where: Base-Base interactions energy: -110.630 where: short stacking energy: -72.485 Base-Backbone interact. energy: -0.237 local terms energy: -92.672403 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -18.649 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -198.750073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.750073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.750073 (E_RNA) where: Base-Base interactions energy: -111.286 where: short stacking energy: -67.861 Base-Backbone interact. energy: -0.140 local terms energy: -87.324125 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -17.552 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: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -163.135736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.135736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.473313 (E_RNA) where: Base-Base interactions energy: -86.610 where: short stacking energy: -51.755 Base-Backbone interact. energy: 0.804 local terms energy: -77.666906 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -12.363 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -12.487 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -158.457212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.457212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.470969 (E_RNA) where: Base-Base interactions energy: -80.712 where: short stacking energy: -48.207 Base-Backbone interact. energy: -0.226 local terms energy: -77.532810 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -7.696 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -142.539617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.539617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.545728 (E_RNA) where: Base-Base interactions energy: -66.041 where: short stacking energy: -43.102 Base-Backbone interact. energy: 0.206 local terms energy: -76.710418 where: bonds (distance) C4'-P energy: -12.270 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -6.150 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -149.515436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.515436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.980967 (E_RNA) where: Base-Base interactions energy: -87.455 where: short stacking energy: -47.357 Base-Backbone interact. energy: -0.056 local terms energy: -62.469910 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -1.785 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -129.861109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.861109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.865171 (E_RNA) where: Base-Base interactions energy: -67.063 where: short stacking energy: -39.804 Base-Backbone interact. energy: 1.221 local terms energy: -64.022308 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -11.357 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -2.636 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -237.332090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.332090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.332090 (E_RNA) where: Base-Base interactions energy: -138.559 where: short stacking energy: -96.803 Base-Backbone interact. energy: 0.604 local terms energy: -99.377848 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -28.998 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: 88 Temperature: 0.950000 Total energy: -222.340308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.340308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.354928 (E_RNA) where: Base-Base interactions energy: -125.570 where: short stacking energy: -88.181 Base-Backbone interact. energy: -0.291 local terms energy: -96.493512 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -211.439510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.439510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.439510 (E_RNA) where: Base-Base interactions energy: -110.871 where: short stacking energy: -77.565 Base-Backbone interact. energy: -0.005 local terms energy: -100.563547 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -17.487 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: 88 Temperature: 1.050000 Total energy: -207.417189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.417189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.417189 (E_RNA) where: Base-Base interactions energy: -114.614 where: short stacking energy: -72.508 Base-Backbone interact. energy: 0.397 local terms energy: -93.200404 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -21.871 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: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -196.101455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.101455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.101455 (E_RNA) where: Base-Base interactions energy: -106.787 where: short stacking energy: -66.130 Base-Backbone interact. energy: 0.242 local terms energy: -89.556733 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -18.615 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: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -166.017724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.017724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.017724 (E_RNA) where: Base-Base interactions energy: -86.312 where: short stacking energy: -56.650 Base-Backbone interact. energy: -0.098 local terms energy: -79.607478 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -9.855 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: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -148.891279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.891279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.891279 (E_RNA) where: Base-Base interactions energy: -79.223 where: short stacking energy: -53.572 Base-Backbone interact. energy: -0.352 local terms energy: -69.317069 where: bonds (distance) C4'-P energy: -9.987 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -8.441 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: 88 Temperature: 1.250000 Total energy: -152.954590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.954590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.067646 (E_RNA) where: Base-Base interactions energy: -85.178 where: short stacking energy: -49.826 Base-Backbone interact. energy: -0.265 local terms energy: -67.624704 where: bonds (distance) C4'-P energy: -11.719 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -7.050 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -151.029235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.029235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.041208 (E_RNA) where: Base-Base interactions energy: -74.044 where: short stacking energy: -48.089 Base-Backbone interact. energy: -0.142 local terms energy: -76.855349 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -12.004 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -136.132207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.132207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.223737 (E_RNA) where: Base-Base interactions energy: -67.148 where: short stacking energy: -40.197 Base-Backbone interact. energy: -0.255 local terms energy: -68.820458 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -2.787 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -228.752074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.752074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.826739 (E_RNA) where: Base-Base interactions energy: -129.616 where: short stacking energy: -91.311 Base-Backbone interact. energy: -0.103 local terms energy: -99.107250 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -23.932 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -216.379265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.379265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.445555 (E_RNA) where: Base-Base interactions energy: -127.357 where: short stacking energy: -81.705 Base-Backbone interact. energy: 1.016 local terms energy: -90.103749 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -17.213 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -223.139494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.139494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.328259 (E_RNA) where: Base-Base interactions energy: -133.634 where: short stacking energy: -88.330 Base-Backbone interact. energy: -0.092 local terms energy: -89.602704 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -20.237 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -193.506875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.506875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.511739 (E_RNA) where: Base-Base interactions energy: -103.135 where: short stacking energy: -60.699 Base-Backbone interact. energy: -0.149 local terms energy: -90.227779 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -14.961 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -188.858079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.858079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.900447 (E_RNA) where: Base-Base interactions energy: -113.474 where: short stacking energy: -72.114 Base-Backbone interact. energy: -0.187 local terms energy: -75.239977 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -14.346 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -151.902964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.902964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.903379 (E_RNA) where: Base-Base interactions energy: -82.627 where: short stacking energy: -53.400 Base-Backbone interact. energy: 0.184 local terms energy: -69.460731 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -6.034 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: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -158.562878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.562878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.589109 (E_RNA) where: Base-Base interactions energy: -84.349 where: short stacking energy: -58.632 Base-Backbone interact. energy: 0.405 local terms energy: -74.644446 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -12.675 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -168.047915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.047915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.224516 (E_RNA) where: Base-Base interactions energy: -86.471 where: short stacking energy: -34.753 Base-Backbone interact. energy: -0.145 local terms energy: -81.608091 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -9.144 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -152.748573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.748573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.807066 (E_RNA) where: Base-Base interactions energy: -81.540 where: short stacking energy: -53.186 Base-Backbone interact. energy: -0.245 local terms energy: -71.022006 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -8.285 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -149.807650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.807650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.807650 (E_RNA) where: Base-Base interactions energy: -84.943 where: short stacking energy: -46.333 Base-Backbone interact. energy: -0.200 local terms energy: -64.664038 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -5.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -240.757505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.757505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.787504 (E_RNA) where: Base-Base interactions energy: -138.276 where: short stacking energy: -92.630 Base-Backbone interact. energy: -0.137 local terms energy: -102.374216 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -23.141 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -214.403325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.403325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.596319 (E_RNA) where: Base-Base interactions energy: -124.463 where: short stacking energy: -77.846 Base-Backbone interact. energy: -0.134 local terms energy: -89.999246 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -15.655 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -213.109360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.109360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.109360 (E_RNA) where: Base-Base interactions energy: -114.448 where: short stacking energy: -73.504 Base-Backbone interact. energy: -0.329 local terms energy: -98.332027 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -22.375 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: 90 Temperature: 1.050000 Total energy: -210.518581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.518581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.768766 (E_RNA) where: Base-Base interactions energy: -118.144 where: short stacking energy: -75.670 Base-Backbone interact. energy: -0.205 local terms energy: -92.419303 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -189.914317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.914317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.914317 (E_RNA) where: Base-Base interactions energy: -104.984 where: short stacking energy: -68.291 Base-Backbone interact. energy: -0.864 local terms energy: -84.066805 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -13.955 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: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -170.162160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.162160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.194517 (E_RNA) where: Base-Base interactions energy: -85.198 where: short stacking energy: -45.563 Base-Backbone interact. energy: -0.216 local terms energy: -84.780512 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -11.396 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -161.259834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.259834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.259834 (E_RNA) where: Base-Base interactions energy: -90.784 where: short stacking energy: -54.281 Base-Backbone interact. energy: 1.348 local terms energy: -71.823761 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -10.701 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: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -165.984417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.984417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.984417 (E_RNA) where: Base-Base interactions energy: -85.871 where: short stacking energy: -49.462 Base-Backbone interact. energy: 0.863 local terms energy: -80.975749 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -7.835 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: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -140.624474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.624474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.671762 (E_RNA) where: Base-Base interactions energy: -77.392 where: short stacking energy: -47.306 Base-Backbone interact. energy: 0.203 local terms energy: -63.483093 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -7.760 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -141.658155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.658155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.658155 (E_RNA) where: Base-Base interactions energy: -75.609 where: short stacking energy: -42.787 Base-Backbone interact. energy: -0.055 local terms energy: -65.994830 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -4.981 tors. eta vs tors. theta energy: -4.186 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: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -240.917227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.917227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.917227 (E_RNA) where: Base-Base interactions energy: -131.078 where: short stacking energy: -85.576 Base-Backbone interact. energy: -0.029 local terms energy: -109.810715 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -29.414 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: 91 Temperature: 0.950000 Total energy: -229.851431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.851431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.152019 (E_RNA) where: Base-Base interactions energy: -130.277 where: short stacking energy: -75.318 Base-Backbone interact. energy: -0.237 local terms energy: -99.637574 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -22.204 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -217.181533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.181533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.259290 (E_RNA) where: Base-Base interactions energy: -118.358 where: short stacking energy: -75.024 Base-Backbone interact. energy: -0.003 local terms energy: -98.898412 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -27.889 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -197.269861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.269861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.513909 (E_RNA) where: Base-Base interactions energy: -105.481 where: short stacking energy: -63.869 Base-Backbone interact. energy: -0.274 local terms energy: -91.759596 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -185.384788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.384788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.384788 (E_RNA) where: Base-Base interactions energy: -99.616 where: short stacking energy: -58.405 Base-Backbone interact. energy: 0.035 local terms energy: -85.803163 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -12.025 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: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -170.622363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.622363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.627781 (E_RNA) where: Base-Base interactions energy: -95.291 where: short stacking energy: -54.995 Base-Backbone interact. energy: -0.175 local terms energy: -75.161240 where: bonds (distance) C4'-P energy: -10.306 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -14.472 Dist. restrs. and SS energy: 0.005 (S_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: 91 Temperature: 1.200000 Total energy: -172.895939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.895939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.997881 (E_RNA) where: Base-Base interactions energy: -91.915 where: short stacking energy: -51.704 Base-Backbone interact. energy: -0.854 local terms energy: -80.228957 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -9.258 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -156.448515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.448515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.448515 (E_RNA) where: Base-Base interactions energy: -74.932 where: short stacking energy: -47.739 Base-Backbone interact. energy: -0.063 local terms energy: -81.453290 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -10.640 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: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -149.061015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.061015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.144515 (E_RNA) where: Base-Base interactions energy: -83.557 where: short stacking energy: -49.651 Base-Backbone interact. energy: -0.515 local terms energy: -65.071843 where: bonds (distance) C4'-P energy: -6.226 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -7.845 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -134.669713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.669713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.788410 (E_RNA) where: Base-Base interactions energy: -81.447 where: short stacking energy: -45.454 Base-Backbone interact. energy: -0.307 local terms energy: -53.034497 where: bonds (distance) C4'-P energy: -10.835 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -2.138 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -249.482666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.482666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.560980 (E_RNA) where: Base-Base interactions energy: -146.439 where: short stacking energy: -98.059 Base-Backbone interact. energy: -0.008 local terms energy: -103.113960 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -210.205090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.205090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.336191 (E_RNA) where: Base-Base interactions energy: -118.357 where: short stacking energy: -73.791 Base-Backbone interact. energy: -0.323 local terms energy: -91.655741 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -13.618 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -214.028128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.028128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.113517 (E_RNA) where: Base-Base interactions energy: -115.384 where: short stacking energy: -66.589 Base-Backbone interact. energy: -0.018 local terms energy: -98.711654 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -20.867 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -214.334200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.334200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.339575 (E_RNA) where: Base-Base interactions energy: -123.292 where: short stacking energy: -75.929 Base-Backbone interact. energy: -0.122 local terms energy: -90.925646 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -17.627 Dist. restrs. and SS energy: 0.005 (S_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: 92 Temperature: 1.100000 Total energy: -195.516544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.516544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.582572 (E_RNA) where: Base-Base interactions energy: -100.908 where: short stacking energy: -61.783 Base-Backbone interact. energy: -0.043 local terms energy: -94.631602 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -20.052 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -161.634861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.634861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.882929 (E_RNA) where: Base-Base interactions energy: -80.172 where: short stacking energy: -50.396 Base-Backbone interact. energy: -0.196 local terms energy: -81.515631 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -7.518 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -156.802355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.802355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.857644 (E_RNA) where: Base-Base interactions energy: -78.835 where: short stacking energy: -54.354 Base-Backbone interact. energy: -0.339 local terms energy: -77.683854 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -9.568 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -162.613726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.613726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.694819 (E_RNA) where: Base-Base interactions energy: -81.801 where: short stacking energy: -54.870 Base-Backbone interact. energy: 1.129 local terms energy: -82.022271 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -15.169 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -137.544721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.544721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.544721 (E_RNA) where: Base-Base interactions energy: -69.594 where: short stacking energy: -40.373 Base-Backbone interact. energy: -0.602 local terms energy: -67.348677 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: 0.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -153.821816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.821816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.821816 (E_RNA) where: Base-Base interactions energy: -84.799 where: short stacking energy: -55.292 Base-Backbone interact. energy: -0.164 local terms energy: -68.858534 where: bonds (distance) C4'-P energy: -10.916 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -4.497 tors. eta vs tors. theta energy: -16.091 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: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -240.126262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.126262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.142761 (E_RNA) where: Base-Base interactions energy: -142.004 where: short stacking energy: -91.750 Base-Backbone interact. energy: -0.272 local terms energy: -97.866499 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -23.537 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -227.909539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.909539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.909539 (E_RNA) where: Base-Base interactions energy: -131.877 where: short stacking energy: -88.085 Base-Backbone interact. energy: -0.332 local terms energy: -95.699880 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -22.042 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: 93 Temperature: 1.000000 Total energy: -209.065728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.065728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.117032 (E_RNA) where: Base-Base interactions energy: -118.915 where: short stacking energy: -78.587 Base-Backbone interact. energy: -0.344 local terms energy: -89.858158 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -17.589 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -197.139796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.139796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.139796 (E_RNA) where: Base-Base interactions energy: -101.426 where: short stacking energy: -61.343 Base-Backbone interact. energy: -0.118 local terms energy: -95.596153 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -15.695 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: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -195.953811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.953811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.050619 (E_RNA) where: Base-Base interactions energy: -113.906 where: short stacking energy: -63.368 Base-Backbone interact. energy: -0.274 local terms energy: -81.870922 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -13.657 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -171.157436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.157436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.284625 (E_RNA) where: Base-Base interactions energy: -89.443 where: short stacking energy: -57.904 Base-Backbone interact. energy: -0.778 local terms energy: -81.063068 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -17.158 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -173.380160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.380160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.411197 (E_RNA) where: Base-Base interactions energy: -91.386 where: short stacking energy: -60.742 Base-Backbone interact. energy: -0.170 local terms energy: -81.855654 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -14.890 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -149.987959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.987959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.987959 (E_RNA) where: Base-Base interactions energy: -80.630 where: short stacking energy: -48.571 Base-Backbone interact. energy: -0.129 local terms energy: -69.228756 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -3.317 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: 93 Temperature: 1.300000 Total energy: -146.599611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.599611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.599611 (E_RNA) where: Base-Base interactions energy: -86.146 where: short stacking energy: -52.532 Base-Backbone interact. energy: -0.157 local terms energy: -60.297099 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -6.415 tors. eta vs tors. theta energy: -5.101 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -143.563236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.563236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.736432 (E_RNA) where: Base-Base interactions energy: -77.704 where: short stacking energy: -40.692 Base-Backbone interact. energy: -0.289 local terms energy: -65.744115 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -3.863 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -242.529917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.529917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.543924 (E_RNA) where: Base-Base interactions energy: -137.422 where: short stacking energy: -90.207 Base-Backbone interact. energy: -0.019 local terms energy: -105.102451 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -27.822 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -224.912315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.912315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.912315 (E_RNA) where: Base-Base interactions energy: -120.963 where: short stacking energy: -76.110 Base-Backbone interact. energy: -0.237 local terms energy: -103.712911 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -23.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -205.935731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.935731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.935731 (E_RNA) where: Base-Base interactions energy: -115.865 where: short stacking energy: -64.338 Base-Backbone interact. energy: 0.752 local terms energy: -90.823557 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -15.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -206.604587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.604587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.638891 (E_RNA) where: Base-Base interactions energy: -114.033 where: short stacking energy: -66.837 Base-Backbone interact. energy: -0.355 local terms energy: -92.250576 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -13.300 Dist. restrs. and SS energy: 0.034 (S_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: 94 Temperature: 1.100000 Total energy: -166.960943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.960943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.970403 (E_RNA) where: Base-Base interactions energy: -87.619 where: short stacking energy: -57.188 Base-Backbone interact. energy: 0.642 local terms energy: -79.993811 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -10.454 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -201.995792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.995792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.033272 (E_RNA) where: Base-Base interactions energy: -106.015 where: short stacking energy: -69.281 Base-Backbone interact. energy: -0.010 local terms energy: -96.008140 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -17.392 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -172.845964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.845964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.848495 (E_RNA) where: Base-Base interactions energy: -89.584 where: short stacking energy: -53.842 Base-Backbone interact. energy: 0.152 local terms energy: -83.416049 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -10.832 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -159.822502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.822502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.827004 (E_RNA) where: Base-Base interactions energy: -74.940 where: short stacking energy: -42.853 Base-Backbone interact. energy: -0.145 local terms energy: -84.741262 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -10.251 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -153.116054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.116054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.165872 (E_RNA) where: Base-Base interactions energy: -89.499 where: short stacking energy: -51.881 Base-Backbone interact. energy: 0.006 local terms energy: -63.672851 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -6.638 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -146.097352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.097352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.272194 (E_RNA) where: Base-Base interactions energy: -79.651 where: short stacking energy: -52.824 Base-Backbone interact. energy: -0.086 local terms energy: -66.534813 where: bonds (distance) C4'-P energy: -9.824 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -6.660 tors. eta vs tors. theta energy: -8.974 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -248.886903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.886903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.890651 (E_RNA) where: Base-Base interactions energy: -143.582 where: short stacking energy: -94.603 Base-Backbone interact. energy: -0.074 local terms energy: -105.234636 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -235.950216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.950216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.950216 (E_RNA) where: Base-Base interactions energy: -125.902 where: short stacking energy: -80.356 Base-Backbone interact. energy: -0.001 local terms energy: -110.047141 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -26.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -204.067956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.067956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.129578 (E_RNA) where: Base-Base interactions energy: -112.906 where: short stacking energy: -68.823 Base-Backbone interact. energy: -0.669 local terms energy: -90.554587 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -14.086 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -217.330798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.330798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.473027 (E_RNA) where: Base-Base interactions energy: -121.266 where: short stacking energy: -71.318 Base-Backbone interact. energy: -0.163 local terms energy: -96.043821 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -18.030 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -155.156386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.156386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.156386 (E_RNA) where: Base-Base interactions energy: -82.320 where: short stacking energy: -47.301 Base-Backbone interact. energy: -0.335 local terms energy: -72.500937 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -5.475 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: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -186.775316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.775316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.775316 (E_RNA) where: Base-Base interactions energy: -96.951 where: short stacking energy: -57.354 Base-Backbone interact. energy: -0.016 local terms energy: -89.808794 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -162.262445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.262445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.262445 (E_RNA) where: Base-Base interactions energy: -84.305 where: short stacking energy: -44.164 Base-Backbone interact. energy: 1.495 local terms energy: -79.451790 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -7.020 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: 95 Temperature: 1.250000 Total energy: -143.643083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.643083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.730312 (E_RNA) where: Base-Base interactions energy: -73.907 where: short stacking energy: -41.131 Base-Backbone interact. energy: 1.142 local terms energy: -70.965045 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: -3.850 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -135.810157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.810157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.896372 (E_RNA) where: Base-Base interactions energy: -65.069 where: short stacking energy: -38.430 Base-Backbone interact. energy: -0.546 local terms energy: -70.281738 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -1.291 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -134.932269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.932269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.980255 (E_RNA) where: Base-Base interactions energy: -72.444 where: short stacking energy: -44.334 Base-Backbone interact. energy: -0.356 local terms energy: -62.180658 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -2.414 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -242.350844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.350844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.350844 (E_RNA) where: Base-Base interactions energy: -136.648 where: short stacking energy: -86.046 Base-Backbone interact. energy: -0.207 local terms energy: -105.496246 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -25.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -234.828942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.828942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.983400 (E_RNA) where: Base-Base interactions energy: -137.923 where: short stacking energy: -87.195 Base-Backbone interact. energy: -0.023 local terms energy: -97.037713 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -209.026086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.026086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.075118 (E_RNA) where: Base-Base interactions energy: -113.456 where: short stacking energy: -79.827 Base-Backbone interact. energy: -0.361 local terms energy: -95.257628 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -20.251 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -207.627482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.627482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.627482 (E_RNA) where: Base-Base interactions energy: -115.106 where: short stacking energy: -71.813 Base-Backbone interact. energy: 0.204 local terms energy: -92.725737 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -21.234 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: 96 Temperature: 1.100000 Total energy: -204.064191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.064191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.080918 (E_RNA) where: Base-Base interactions energy: -117.441 where: short stacking energy: -76.265 Base-Backbone interact. energy: 0.773 local terms energy: -87.412589 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -173.507488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.507488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.507488 (E_RNA) where: Base-Base interactions energy: -95.124 where: short stacking energy: -64.293 Base-Backbone interact. energy: -0.049 local terms energy: -78.334516 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -13.366 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: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -180.991383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.991383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.991383 (E_RNA) where: Base-Base interactions energy: -98.032 where: short stacking energy: -61.373 Base-Backbone interact. energy: -0.281 local terms energy: -82.678919 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -11.543 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: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -171.204976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.204976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.204976 (E_RNA) where: Base-Base interactions energy: -99.985 where: short stacking energy: -55.055 Base-Backbone interact. energy: -0.256 local terms energy: -70.963129 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -7.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -138.641732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.641732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.901959 (E_RNA) where: Base-Base interactions energy: -71.143 where: short stacking energy: -46.950 Base-Backbone interact. energy: 1.464 local terms energy: -69.222361 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -3.250 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -122.324879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.324879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.324879 (E_RNA) where: Base-Base interactions energy: -63.460 where: short stacking energy: -35.200 Base-Backbone interact. energy: -0.265 local terms energy: -58.600248 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -10.373 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: 0.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -235.266898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.266898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.266898 (E_RNA) where: Base-Base interactions energy: -133.813 where: short stacking energy: -91.449 Base-Backbone interact. energy: 0.515 local terms energy: -101.968697 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -25.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -225.517029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.517029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.549328 (E_RNA) where: Base-Base interactions energy: -132.649 where: short stacking energy: -91.633 Base-Backbone interact. energy: 0.520 local terms energy: -93.420278 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -202.489067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.489067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.489067 (E_RNA) where: Base-Base interactions energy: -110.873 where: short stacking energy: -67.327 Base-Backbone interact. energy: -0.156 local terms energy: -91.459992 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -15.950 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: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -204.971871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.971871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.099524 (E_RNA) where: Base-Base interactions energy: -110.055 where: short stacking energy: -66.154 Base-Backbone interact. energy: 0.061 local terms energy: -95.105416 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -15.944 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -191.695690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.695690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.695690 (E_RNA) where: Base-Base interactions energy: -106.492 where: short stacking energy: -67.086 Base-Backbone interact. energy: 0.067 local terms energy: -85.271186 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -20.195 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: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -183.515975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.515975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.530286 (E_RNA) where: Base-Base interactions energy: -92.590 where: short stacking energy: -54.554 Base-Backbone interact. energy: -0.003 local terms energy: -90.937527 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -18.390 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -152.716672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.716672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.895388 (E_RNA) where: Base-Base interactions energy: -69.477 where: short stacking energy: -38.397 Base-Backbone interact. energy: -0.036 local terms energy: -83.382305 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -9.253 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -149.827937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.827937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.827937 (E_RNA) where: Base-Base interactions energy: -75.644 where: short stacking energy: -48.937 Base-Backbone interact. energy: -0.320 local terms energy: -73.863782 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -8.734 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: 97 Temperature: 1.300000 Total energy: -146.685275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.685275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.751208 (E_RNA) where: Base-Base interactions energy: -79.626 where: short stacking energy: -41.816 Base-Backbone interact. energy: -0.779 local terms energy: -66.346378 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -2.228 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -146.270566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.270566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.288873 (E_RNA) where: Base-Base interactions energy: -69.824 where: short stacking energy: -41.938 Base-Backbone interact. energy: -0.202 local terms energy: -76.263575 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -5.598 Dist. restrs. and SS energy: 0.018 (S_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: 98 Temperature: 0.900000 Total energy: -251.123833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.123833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.125955 (E_RNA) where: Base-Base interactions energy: -137.497 where: short stacking energy: -100.615 Base-Backbone interact. energy: -0.005 local terms energy: -113.623304 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -228.879318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.879318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.930440 (E_RNA) where: Base-Base interactions energy: -131.452 where: short stacking energy: -75.893 Base-Backbone interact. energy: -0.043 local terms energy: -97.435461 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -206.991075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.991075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.992405 (E_RNA) where: Base-Base interactions energy: -116.195 where: short stacking energy: -74.545 Base-Backbone interact. energy: -0.012 local terms energy: -90.785270 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -15.878 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -184.416554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.416554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.416554 (E_RNA) where: Base-Base interactions energy: -97.163 where: short stacking energy: -56.215 Base-Backbone interact. energy: -0.112 local terms energy: -87.141944 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -18.201 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: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -183.193323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.193323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.193323 (E_RNA) where: Base-Base interactions energy: -104.708 where: short stacking energy: -62.024 Base-Backbone interact. energy: -0.226 local terms energy: -78.258834 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -14.225 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: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -182.393743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.393743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.399175 (E_RNA) where: Base-Base interactions energy: -98.786 where: short stacking energy: -62.820 Base-Backbone interact. energy: 0.276 local terms energy: -83.889734 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -11.989 Dist. restrs. and SS energy: 0.005 (S_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: 98 Temperature: 1.200000 Total energy: -153.708296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.708296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.708296 (E_RNA) where: Base-Base interactions energy: -84.783 where: short stacking energy: -51.266 Base-Backbone interact. energy: 1.000 local terms energy: -69.925268 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -7.902 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: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -152.832609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.832609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.832609 (E_RNA) where: Base-Base interactions energy: -87.970 where: short stacking energy: -54.823 Base-Backbone interact. energy: 0.013 local terms energy: -64.875648 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -11.552 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -5.098 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: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -147.211990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.211990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.212224 (E_RNA) where: Base-Base interactions energy: -73.966 where: short stacking energy: -41.996 Base-Backbone interact. energy: -0.196 local terms energy: -73.050075 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -3.107 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: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -163.360422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.360422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.368537 (E_RNA) where: Base-Base interactions energy: -84.596 where: short stacking energy: -46.154 Base-Backbone interact. energy: -0.117 local terms energy: -78.654869 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -6.839 Dist. restrs. and SS energy: 0.008 (S_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: 99 Temperature: 0.900000 Total energy: -243.469754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.469754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.469754 (E_RNA) where: Base-Base interactions energy: -139.393 where: short stacking energy: -91.420 Base-Backbone interact. energy: -0.008 local terms energy: -104.068081 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -30.802 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: 99 Temperature: 0.950000 Total energy: -221.923067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.923067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.930753 (E_RNA) where: Base-Base interactions energy: -122.824 where: short stacking energy: -80.851 Base-Backbone interact. energy: -0.048 local terms energy: -99.059060 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -17.548 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -217.970771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.970771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.991049 (E_RNA) where: Base-Base interactions energy: -128.840 where: short stacking energy: -72.185 Base-Backbone interact. energy: 0.370 local terms energy: -89.520921 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -19.908 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -196.923733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.923733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.459088 (E_RNA) where: Base-Base interactions energy: -104.627 where: short stacking energy: -60.486 Base-Backbone interact. energy: -0.166 local terms energy: -92.665927 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -14.068 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -183.939120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.939120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.965103 (E_RNA) where: Base-Base interactions energy: -100.166 where: short stacking energy: -54.968 Base-Backbone interact. energy: -0.156 local terms energy: -83.642662 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -13.032 Dist. restrs. and SS energy: 0.026 (S_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: 99 Temperature: 1.150000 Total energy: -187.226840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.226840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.328564 (E_RNA) where: Base-Base interactions energy: -104.633 where: short stacking energy: -64.226 Base-Backbone interact. energy: 1.087 local terms energy: -83.781773 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -11.346 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -163.892017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.892017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.932728 (E_RNA) where: Base-Base interactions energy: -93.205 where: short stacking energy: -54.596 Base-Backbone interact. energy: -0.349 local terms energy: -70.378502 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -6.282 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -152.645459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.645459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.715983 (E_RNA) where: Base-Base interactions energy: -77.886 where: short stacking energy: -51.194 Base-Backbone interact. energy: -0.161 local terms energy: -74.668750 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -13.130 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -160.293659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.293659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.293659 (E_RNA) where: Base-Base interactions energy: -80.966 where: short stacking energy: -43.995 Base-Backbone interact. energy: -0.208 local terms energy: -79.119491 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -7.690 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: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -167.336021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.336021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.626330 (E_RNA) where: Base-Base interactions energy: -90.410 where: short stacking energy: -55.881 Base-Backbone interact. energy: -0.117 local terms energy: -77.099471 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -11.942 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -202.076975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.076975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.086814 (E_RNA) where: Base-Base interactions energy: -111.398 where: short stacking energy: -76.509 Base-Backbone interact. energy: -0.079 local terms energy: -90.610674 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -16.178 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -222.694669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.694669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.694669 (E_RNA) where: Base-Base interactions energy: -120.362 where: short stacking energy: -77.062 Base-Backbone interact. energy: -0.096 local terms energy: -102.236980 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -215.366169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.366169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.374227 (E_RNA) where: Base-Base interactions energy: -118.456 where: short stacking energy: -74.864 Base-Backbone interact. energy: -0.119 local terms energy: -96.799479 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -185.667412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.667412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.717351 (E_RNA) where: Base-Base interactions energy: -96.407 where: short stacking energy: -64.229 Base-Backbone interact. energy: -0.600 local terms energy: -88.710072 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -18.791 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -191.973739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.973739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.973739 (E_RNA) where: Base-Base interactions energy: -107.510 where: short stacking energy: -62.915 Base-Backbone interact. energy: -0.061 local terms energy: -84.402880 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -13.341 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: 100 Temperature: 1.150000 Total energy: -190.976844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.976844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.976844 (E_RNA) where: Base-Base interactions energy: -103.211 where: short stacking energy: -65.017 Base-Backbone interact. energy: -0.233 local terms energy: -87.532891 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -165.210614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.210614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.228690 (E_RNA) where: Base-Base interactions energy: -92.900 where: short stacking energy: -65.234 Base-Backbone interact. energy: 0.588 local terms energy: -72.916770 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -11.070 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -7.902 Dist. restrs. and SS energy: 0.018 (S_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: 100 Temperature: 1.250000 Total energy: -149.828235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.828235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.848679 (E_RNA) where: Base-Base interactions energy: -72.470 where: short stacking energy: -46.306 Base-Backbone interact. energy: -0.293 local terms energy: -77.085790 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -9.105 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -154.214740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.214740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.221483 (E_RNA) where: Base-Base interactions energy: -83.944 where: short stacking energy: -45.935 Base-Backbone interact. energy: -0.027 local terms energy: -70.250325 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -9.767 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -140.660775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.660775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.944877 (E_RNA) where: Base-Base interactions energy: -81.175 where: short stacking energy: -41.612 Base-Backbone interact. energy: -0.256 local terms energy: -59.514381 where: bonds (distance) C4'-P energy: -10.556 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -9.729 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -3.867 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -222.478650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.478650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.492149 (E_RNA) where: Base-Base interactions energy: -122.433 where: short stacking energy: -80.693 Base-Backbone interact. energy: -0.001 local terms energy: -100.057770 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -23.800 Dist. restrs. and SS energy: 0.013 (S_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: 101 Temperature: 0.950000 Total energy: -226.154189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.154189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.178803 (E_RNA) where: Base-Base interactions energy: -125.685 where: short stacking energy: -83.695 Base-Backbone interact. energy: -0.090 local terms energy: -100.404539 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -24.069 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -211.920099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.920099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.925511 (E_RNA) where: Base-Base interactions energy: -113.411 where: short stacking energy: -72.672 Base-Backbone interact. energy: -0.460 local terms energy: -98.054239 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -193.388563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.388563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.388563 (E_RNA) where: Base-Base interactions energy: -94.692 where: short stacking energy: -71.751 Base-Backbone interact. energy: -0.327 local terms energy: -98.369788 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -19.570 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: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -176.100964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.100964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.111917 (E_RNA) where: Base-Base interactions energy: -90.432 where: short stacking energy: -62.860 Base-Backbone interact. energy: -0.064 local terms energy: -85.616319 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -16.526 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -182.109414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.109414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.109414 (E_RNA) where: Base-Base interactions energy: -104.885 where: short stacking energy: -73.986 Base-Backbone interact. energy: -0.461 local terms energy: -76.763274 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -15.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -147.869398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.869398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.121071 (E_RNA) where: Base-Base interactions energy: -76.187 where: short stacking energy: -45.539 Base-Backbone interact. energy: 0.092 local terms energy: -72.025927 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -4.929 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -152.151090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.151090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.168578 (E_RNA) where: Base-Base interactions energy: -82.760 where: short stacking energy: -53.052 Base-Backbone interact. energy: -0.076 local terms energy: -69.332659 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -5.183 tors. eta vs tors. theta energy: -12.419 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -143.242362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.242362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.242362 (E_RNA) where: Base-Base interactions energy: -79.358 where: short stacking energy: -50.579 Base-Backbone interact. energy: -0.260 local terms energy: -63.625104 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -10.848 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -8.038 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: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -144.528397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.528397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.609822 (E_RNA) where: Base-Base interactions energy: -85.440 where: short stacking energy: -50.588 Base-Backbone interact. energy: 0.831 local terms energy: -60.001029 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -238.107838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.107838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.107838 (E_RNA) where: Base-Base interactions energy: -134.818 where: short stacking energy: -95.717 Base-Backbone interact. energy: -0.019 local terms energy: -103.271456 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -22.964 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: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -240.022369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.022369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.068984 (E_RNA) where: Base-Base interactions energy: -139.489 where: short stacking energy: -101.421 Base-Backbone interact. energy: -0.008 local terms energy: -100.572335 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -198.314339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.314339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.314339 (E_RNA) where: Base-Base interactions energy: -106.194 where: short stacking energy: -73.611 Base-Backbone interact. energy: 0.058 local terms energy: -92.177949 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -15.708 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -189.966201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.966201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.966201 (E_RNA) where: Base-Base interactions energy: -105.271 where: short stacking energy: -62.625 Base-Backbone interact. energy: 0.274 local terms energy: -84.969176 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -14.668 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: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -181.707408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.707408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.797577 (E_RNA) where: Base-Base interactions energy: -108.186 where: short stacking energy: -67.950 Base-Backbone interact. energy: -0.028 local terms energy: -73.583541 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -13.754 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -165.542811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.542811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.545910 (E_RNA) where: Base-Base interactions energy: -87.931 where: short stacking energy: -59.460 Base-Backbone interact. energy: -0.134 local terms energy: -77.480329 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -10.810 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -153.408112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.408112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.582999 (E_RNA) where: Base-Base interactions energy: -77.098 where: short stacking energy: -40.764 Base-Backbone interact. energy: -0.347 local terms energy: -76.138399 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -4.326 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -152.131734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.131734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.141576 (E_RNA) where: Base-Base interactions energy: -73.051 where: short stacking energy: -40.589 Base-Backbone interact. energy: -0.203 local terms energy: -78.887952 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -3.312 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -134.594563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.594563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.605168 (E_RNA) where: Base-Base interactions energy: -61.366 where: short stacking energy: -33.971 Base-Backbone interact. energy: -0.102 local terms energy: -73.136596 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -4.040 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -143.114689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.114689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.114689 (E_RNA) where: Base-Base interactions energy: -68.687 where: short stacking energy: -36.842 Base-Backbone interact. energy: -1.353 local terms energy: -73.074816 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -5.709 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: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -241.385354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.385354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.385354 (E_RNA) where: Base-Base interactions energy: -134.995 where: short stacking energy: -91.063 Base-Backbone interact. energy: -0.030 local terms energy: -106.360106 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -26.829 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: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -236.619212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.619212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.619212 (E_RNA) where: Base-Base interactions energy: -132.885 where: short stacking energy: -90.732 Base-Backbone interact. energy: -0.162 local terms energy: -103.572775 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -27.560 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: 103 Temperature: 1.000000 Total energy: -196.702319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.702319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.702319 (E_RNA) where: Base-Base interactions energy: -109.998 where: short stacking energy: -70.502 Base-Backbone interact. energy: -0.012 local terms energy: -86.692466 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -17.616 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: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -213.574538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.574538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.690365 (E_RNA) where: Base-Base interactions energy: -122.502 where: short stacking energy: -83.859 Base-Backbone interact. energy: -0.327 local terms energy: -90.861322 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -20.959 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -180.320440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.320440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.320440 (E_RNA) where: Base-Base interactions energy: -95.693 where: short stacking energy: -52.095 Base-Backbone interact. energy: 1.975 local terms energy: -86.602770 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -11.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -175.631464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.631464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.651332 (E_RNA) where: Base-Base interactions energy: -97.039 where: short stacking energy: -59.504 Base-Backbone interact. energy: -0.032 local terms energy: -78.580223 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -11.949 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -164.142243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.142243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.221432 (E_RNA) where: Base-Base interactions energy: -90.151 where: short stacking energy: -51.833 Base-Backbone interact. energy: -0.248 local terms energy: -73.822209 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -9.885 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -155.743778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.743778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.979797 (E_RNA) where: Base-Base interactions energy: -77.935 where: short stacking energy: -46.734 Base-Backbone interact. energy: -0.264 local terms energy: -77.780309 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -11.243 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -151.062796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.062796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.187450 (E_RNA) where: Base-Base interactions energy: -79.079 where: short stacking energy: -54.485 Base-Backbone interact. energy: 1.126 local terms energy: -73.233764 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -9.532 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -12.408 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -139.400240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.400240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.450237 (E_RNA) where: Base-Base interactions energy: -70.164 where: short stacking energy: -39.449 Base-Backbone interact. energy: -0.980 local terms energy: -68.305663 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -1.890 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -235.707569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.707569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.707569 (E_RNA) where: Base-Base interactions energy: -131.184 where: short stacking energy: -88.111 Base-Backbone interact. energy: -0.002 local terms energy: -104.521547 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -29.528 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: 104 Temperature: 0.950000 Total energy: -219.409702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.409702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.411019 (E_RNA) where: Base-Base interactions energy: -119.084 where: short stacking energy: -77.317 Base-Backbone interact. energy: -0.474 local terms energy: -99.853251 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -17.647 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -208.454798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.454798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.454798 (E_RNA) where: Base-Base interactions energy: -112.068 where: short stacking energy: -66.832 Base-Backbone interact. energy: 1.100 local terms energy: -97.487114 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -16.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -195.521953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.521953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.521953 (E_RNA) where: Base-Base interactions energy: -105.676 where: short stacking energy: -65.603 Base-Backbone interact. energy: -0.452 local terms energy: -89.393808 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -18.942 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: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -185.650242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.650242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.662577 (E_RNA) where: Base-Base interactions energy: -106.280 where: short stacking energy: -60.712 Base-Backbone interact. energy: -0.209 local terms energy: -79.173163 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -8.392 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -163.336282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.336282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.336282 (E_RNA) where: Base-Base interactions energy: -91.890 where: short stacking energy: -47.167 Base-Backbone interact. energy: -0.373 local terms energy: -71.073109 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -7.635 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -165.272448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.272448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.272448 (E_RNA) where: Base-Base interactions energy: -89.533 where: short stacking energy: -59.726 Base-Backbone interact. energy: -0.038 local terms energy: -75.701528 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -9.601 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: 104 Temperature: 1.250000 Total energy: -151.187178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.187178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.187178 (E_RNA) where: Base-Base interactions energy: -77.717 where: short stacking energy: -54.631 Base-Backbone interact. energy: -0.411 local terms energy: -73.058480 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -1.388 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -138.717853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.717853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.728027 (E_RNA) where: Base-Base interactions energy: -71.598 where: short stacking energy: -40.919 Base-Backbone interact. energy: -0.154 local terms energy: -66.975718 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -3.736 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -125.234850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.234850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.345917 (E_RNA) where: Base-Base interactions energy: -62.687 where: short stacking energy: -30.627 Base-Backbone interact. energy: -0.451 local terms energy: -62.207861 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: 0.696 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -242.484840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.484840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.494703 (E_RNA) where: Base-Base interactions energy: -136.138 where: short stacking energy: -92.446 Base-Backbone interact. energy: -0.045 local terms energy: -106.311298 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -28.081 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -222.071381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.071381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.084082 (E_RNA) where: Base-Base interactions energy: -119.327 where: short stacking energy: -78.088 Base-Backbone interact. energy: -0.131 local terms energy: -102.625601 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -24.762 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -217.046889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.046889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.054860 (E_RNA) where: Base-Base interactions energy: -115.214 where: short stacking energy: -76.539 Base-Backbone interact. energy: -0.181 local terms energy: -101.660041 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 0.008 (S_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: 105 Temperature: 1.050000 Total energy: -215.032822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.032822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.032822 (E_RNA) where: Base-Base interactions energy: -119.590 where: short stacking energy: -82.499 Base-Backbone interact. energy: -0.315 local terms energy: -95.127839 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -20.975 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: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -182.194037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.194037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.205057 (E_RNA) where: Base-Base interactions energy: -103.915 where: short stacking energy: -60.092 Base-Backbone interact. energy: -0.139 local terms energy: -78.151211 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -12.045 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -173.767122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.767122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.267513 (E_RNA) where: Base-Base interactions energy: -97.528 where: short stacking energy: -48.712 Base-Backbone interact. energy: -0.199 local terms energy: -76.540237 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -10.138 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -153.403764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.403764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.046780 (E_RNA) where: Base-Base interactions energy: -76.748 where: short stacking energy: -44.272 Base-Backbone interact. energy: -0.198 local terms energy: -77.101405 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -6.714 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -150.198109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.198109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.230807 (E_RNA) where: Base-Base interactions energy: -77.880 where: short stacking energy: -51.129 Base-Backbone interact. energy: -0.082 local terms energy: -72.269218 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -5.630 tors. eta vs tors. theta energy: -8.437 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -163.140035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.140035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.140035 (E_RNA) where: Base-Base interactions energy: -77.162 where: short stacking energy: -45.258 Base-Backbone interact. energy: -0.089 local terms energy: -85.888951 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -6.635 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: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -137.033564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.033564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.120274 (E_RNA) where: Base-Base interactions energy: -64.306 where: short stacking energy: -38.319 Base-Backbone interact. energy: -0.492 local terms energy: -72.321884 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -4.385 tors. eta vs tors. theta energy: -5.679 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -227.690084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.690084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.690084 (E_RNA) where: Base-Base interactions energy: -131.879 where: short stacking energy: -90.226 Base-Backbone interact. energy: -0.132 local terms energy: -95.679742 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -20.122 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: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -239.219857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.219857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.219857 (E_RNA) where: Base-Base interactions energy: -135.551 where: short stacking energy: -87.433 Base-Backbone interact. energy: -0.059 local terms energy: -103.610153 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -29.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -214.671659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.671659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.709718 (E_RNA) where: Base-Base interactions energy: -121.729 where: short stacking energy: -75.099 Base-Backbone interact. energy: 0.535 local terms energy: -93.516001 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -19.899 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -192.307223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.307223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.328598 (E_RNA) where: Base-Base interactions energy: -104.626 where: short stacking energy: -66.029 Base-Backbone interact. energy: -1.051 local terms energy: -86.651590 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -13.463 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -176.836901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.836901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.849682 (E_RNA) where: Base-Base interactions energy: -92.579 where: short stacking energy: -63.079 Base-Backbone interact. energy: -0.220 local terms energy: -84.050084 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -13.220 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -167.837558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.837558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.870575 (E_RNA) where: Base-Base interactions energy: -84.927 where: short stacking energy: -48.027 Base-Backbone interact. energy: -0.122 local terms energy: -82.821643 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -146.160821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.160821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.160821 (E_RNA) where: Base-Base interactions energy: -75.623 where: short stacking energy: -50.709 Base-Backbone interact. energy: -1.046 local terms energy: -69.491811 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -2.962 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: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -165.929533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.929533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.210177 (E_RNA) where: Base-Base interactions energy: -92.837 where: short stacking energy: -61.139 Base-Backbone interact. energy: -0.066 local terms energy: -73.306960 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -11.072 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -141.006431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.006431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.006431 (E_RNA) where: Base-Base interactions energy: -68.479 where: short stacking energy: -36.549 Base-Backbone interact. energy: -0.129 local terms energy: -72.398593 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -2.624 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: 106 Temperature: 1.350000 Total energy: -129.243237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.243237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.362845 (E_RNA) where: Base-Base interactions energy: -58.529 where: short stacking energy: -32.844 Base-Backbone interact. energy: -0.270 local terms energy: -70.564321 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -0.339 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -227.576577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.576577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.615525 (E_RNA) where: Base-Base interactions energy: -120.467 where: short stacking energy: -79.501 Base-Backbone interact. energy: -0.079 local terms energy: -107.070432 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -21.537 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -236.441787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.441787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.463054 (E_RNA) where: Base-Base interactions energy: -126.268 where: short stacking energy: -82.714 Base-Backbone interact. energy: 0.870 local terms energy: -111.065020 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -198.718838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.718838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.023345 (E_RNA) where: Base-Base interactions energy: -113.809 where: short stacking energy: -74.997 Base-Backbone interact. energy: -0.030 local terms energy: -85.184037 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -16.538 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -189.523551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.523551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.523551 (E_RNA) where: Base-Base interactions energy: -105.960 where: short stacking energy: -74.491 Base-Backbone interact. energy: -0.301 local terms energy: -83.262381 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -19.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -214.439930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.439930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.626166 (E_RNA) where: Base-Base interactions energy: -114.576 where: short stacking energy: -73.275 Base-Backbone interact. energy: -0.154 local terms energy: -99.896463 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -19.605 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -174.318589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.318589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.318589 (E_RNA) where: Base-Base interactions energy: -90.725 where: short stacking energy: -60.443 Base-Backbone interact. energy: -0.156 local terms energy: -83.437495 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -15.082 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -154.393292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.393292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.703519 (E_RNA) where: Base-Base interactions energy: -84.489 where: short stacking energy: -56.640 Base-Backbone interact. energy: -0.216 local terms energy: -69.998472 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -3.972 tors. eta vs tors. theta energy: -14.031 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -151.713883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.713883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.713883 (E_RNA) where: Base-Base interactions energy: -86.767 where: short stacking energy: -46.786 Base-Backbone interact. energy: 0.364 local terms energy: -65.311417 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -7.421 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: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -143.725314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.725314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.797312 (E_RNA) where: Base-Base interactions energy: -74.893 where: short stacking energy: -42.802 Base-Backbone interact. energy: -0.188 local terms energy: -68.716462 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -5.025 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -104.682843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.682843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.690368 (E_RNA) where: Base-Base interactions energy: -44.169 where: short stacking energy: -24.946 Base-Backbone interact. energy: 0.525 local terms energy: -62.046197 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: 2.879 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -234.757029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.757029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.757029 (E_RNA) where: Base-Base interactions energy: -133.659 where: short stacking energy: -91.729 Base-Backbone interact. energy: -0.053 local terms energy: -101.044878 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -21.143 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: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -226.507386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.507386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.558835 (E_RNA) where: Base-Base interactions energy: -122.403 where: short stacking energy: -82.986 Base-Backbone interact. energy: -0.142 local terms energy: -104.014198 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -25.450 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -208.884234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.884234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.884234 (E_RNA) where: Base-Base interactions energy: -109.063 where: short stacking energy: -75.354 Base-Backbone interact. energy: -0.005 local terms energy: -99.815815 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -23.026 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: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -196.123979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.123979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.123979 (E_RNA) where: Base-Base interactions energy: -104.049 where: short stacking energy: -65.482 Base-Backbone interact. energy: -0.278 local terms energy: -91.796659 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -17.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -176.802995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.802995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.802995 (E_RNA) where: Base-Base interactions energy: -95.364 where: short stacking energy: -60.166 Base-Backbone interact. energy: -0.650 local terms energy: -80.789313 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -12.141 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: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -146.742598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.742598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.009478 (E_RNA) where: Base-Base interactions energy: -72.878 where: short stacking energy: -43.893 Base-Backbone interact. energy: 0.153 local terms energy: -74.284082 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -3.939 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -161.437541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.437541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.446181 (E_RNA) where: Base-Base interactions energy: -85.876 where: short stacking energy: -46.782 Base-Backbone interact. energy: -0.161 local terms energy: -75.408898 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -6.618 Dist. restrs. and SS energy: 0.009 (S_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: 108 Temperature: 1.250000 Total energy: -142.882142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.882142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.116319 (E_RNA) where: Base-Base interactions energy: -67.989 where: short stacking energy: -34.793 Base-Backbone interact. energy: -0.096 local terms energy: -75.031029 where: bonds (distance) C4'-P energy: -7.140 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -15.851 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -147.342720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.342720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.607457 (E_RNA) where: Base-Base interactions energy: -82.514 where: short stacking energy: -42.904 Base-Backbone interact. energy: -0.245 local terms energy: -64.848748 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -2.485 tors. eta vs tors. theta energy: -7.746 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -140.931591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.931591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.931591 (E_RNA) where: Base-Base interactions energy: -78.914 where: short stacking energy: -37.856 Base-Backbone interact. energy: -0.222 local terms energy: -61.796055 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -4.384 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: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -220.837168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.837168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.851024 (E_RNA) where: Base-Base interactions energy: -122.143 where: short stacking energy: -77.766 Base-Backbone interact. energy: -0.083 local terms energy: -98.624588 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -20.620 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -234.572707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.572707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.572707 (E_RNA) where: Base-Base interactions energy: -130.843 where: short stacking energy: -82.845 Base-Backbone interact. energy: -0.105 local terms energy: -103.624780 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -26.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -193.523002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.523002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.523002 (E_RNA) where: Base-Base interactions energy: -104.409 where: short stacking energy: -73.835 Base-Backbone interact. energy: -0.146 local terms energy: -88.967620 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -16.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -178.803866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.803866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.854019 (E_RNA) where: Base-Base interactions energy: -90.446 where: short stacking energy: -48.645 Base-Backbone interact. energy: -0.433 local terms energy: -87.974859 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -10.461 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -181.641948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.641948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.664110 (E_RNA) where: Base-Base interactions energy: -103.806 where: short stacking energy: -57.212 Base-Backbone interact. energy: -0.418 local terms energy: -77.440207 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -9.867 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -163.294044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.294044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.294044 (E_RNA) where: Base-Base interactions energy: -83.744 where: short stacking energy: -42.660 Base-Backbone interact. energy: 2.031 local terms energy: -81.581866 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -7.735 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: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -154.075134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.075134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.315366 (E_RNA) where: Base-Base interactions energy: -76.093 where: short stacking energy: -50.412 Base-Backbone interact. energy: -0.237 local terms energy: -77.985882 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -11.580 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -162.108640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.108640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.199999 (E_RNA) where: Base-Base interactions energy: -72.631 where: short stacking energy: -37.899 Base-Backbone interact. energy: -0.166 local terms energy: -89.403047 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -14.417 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -147.592143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.592143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.066714 (E_RNA) where: Base-Base interactions energy: -76.126 where: short stacking energy: -48.740 Base-Backbone interact. energy: -0.554 local terms energy: -71.387260 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -6.033 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -153.604677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.604677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.638998 (E_RNA) where: Base-Base interactions energy: -88.673 where: short stacking energy: -56.179 Base-Backbone interact. energy: -0.380 local terms energy: -64.586808 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -8.113 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -242.587696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.587696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.955719 (E_RNA) where: Base-Base interactions energy: -136.147 where: short stacking energy: -93.615 Base-Backbone interact. energy: -0.003 local terms energy: -106.806061 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -213.387765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.387765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.387765 (E_RNA) where: Base-Base interactions energy: -115.771 where: short stacking energy: -70.475 Base-Backbone interact. energy: -0.141 local terms energy: -97.474967 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -16.005 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: 110 Temperature: 1.000000 Total energy: -205.925553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.925553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.925553 (E_RNA) where: Base-Base interactions energy: -118.737 where: short stacking energy: -77.087 Base-Backbone interact. energy: -0.185 local terms energy: -87.004212 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -4.788 tors. eta vs tors. theta energy: -19.273 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: 110 Temperature: 1.050000 Total energy: -190.973009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.973009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.981281 (E_RNA) where: Base-Base interactions energy: -100.459 where: short stacking energy: -58.090 Base-Backbone interact. energy: -0.550 local terms energy: -89.972166 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -11.960 Dist. restrs. and SS energy: 0.008 (S_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: -192.840755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.840755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.918663 (E_RNA) where: Base-Base interactions energy: -104.342 where: short stacking energy: -66.732 Base-Backbone interact. energy: -0.205 local terms energy: -88.372085 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -16.465 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -182.239493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.239493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.239493 (E_RNA) where: Base-Base interactions energy: -102.111 where: short stacking energy: -63.814 Base-Backbone interact. energy: -0.112 local terms energy: -80.016923 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -14.617 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: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -149.817410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.817410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.371757 (E_RNA) where: Base-Base interactions energy: -72.185 where: short stacking energy: -43.917 Base-Backbone interact. energy: -0.688 local terms energy: -77.498495 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -11.011 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -163.790929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.790929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.790929 (E_RNA) where: Base-Base interactions energy: -85.411 where: short stacking energy: -45.671 Base-Backbone interact. energy: -1.714 local terms energy: -76.665730 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -7.795 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: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -147.957839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.957839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.042641 (E_RNA) where: Base-Base interactions energy: -70.361 where: short stacking energy: -38.735 Base-Backbone interact. energy: -0.497 local terms energy: -77.184809 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -2.957 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -131.728581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.728581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.751234 (E_RNA) where: Base-Base interactions energy: -69.623 where: short stacking energy: -38.211 Base-Backbone interact. energy: 0.406 local terms energy: -62.534182 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -0.178 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -255.888071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.888071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.888071 (E_RNA) where: Base-Base interactions energy: -149.623 where: short stacking energy: -103.709 Base-Backbone interact. energy: -0.420 local terms energy: -105.845428 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -28.149 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: 111 Temperature: 0.950000 Total energy: -205.725227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.725227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.725227 (E_RNA) where: Base-Base interactions energy: -116.292 where: short stacking energy: -71.968 Base-Backbone interact. energy: -0.668 local terms energy: -88.765233 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -14.342 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: 111 Temperature: 1.000000 Total energy: -198.356968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.356968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.617235 (E_RNA) where: Base-Base interactions energy: -104.182 where: short stacking energy: -69.915 Base-Backbone interact. energy: -0.024 local terms energy: -94.412041 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -23.482 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -202.639828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.639828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.762570 (E_RNA) where: Base-Base interactions energy: -110.434 where: short stacking energy: -68.358 Base-Backbone interact. energy: 0.685 local terms energy: -93.014021 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -14.584 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -184.133685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.133685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.143309 (E_RNA) where: Base-Base interactions energy: -102.022 where: short stacking energy: -58.430 Base-Backbone interact. energy: -0.057 local terms energy: -82.063676 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -17.554 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -192.199026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.199026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.206841 (E_RNA) where: Base-Base interactions energy: -102.630 where: short stacking energy: -55.598 Base-Backbone interact. energy: -0.200 local terms energy: -89.377251 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -14.368 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -176.586383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.586383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.646602 (E_RNA) where: Base-Base interactions energy: -100.027 where: short stacking energy: -61.722 Base-Backbone interact. energy: 1.071 local terms energy: -77.690961 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -12.819 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -148.846563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.846563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.859442 (E_RNA) where: Base-Base interactions energy: -69.961 where: short stacking energy: -39.427 Base-Backbone interact. energy: -0.012 local terms energy: -78.885878 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -12.056 Dist. restrs. and SS energy: 0.013 (S_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: 111 Temperature: 1.300000 Total energy: -123.678992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.678992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.679377 (E_RNA) where: Base-Base interactions energy: -68.181 where: short stacking energy: -37.435 Base-Backbone interact. energy: 0.154 local terms energy: -55.652170 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -6.502 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -2.529 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: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -131.829672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.829672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.829672 (E_RNA) where: Base-Base interactions energy: -73.717 where: short stacking energy: -43.064 Base-Backbone interact. energy: 1.977 local terms energy: -60.089768 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -4.737 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -228.428644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.428644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.444575 (E_RNA) where: Base-Base interactions energy: -123.611 where: short stacking energy: -80.399 Base-Backbone interact. energy: -0.015 local terms energy: -104.818737 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -228.092256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.092256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.092256 (E_RNA) where: Base-Base interactions energy: -128.418 where: short stacking energy: -92.386 Base-Backbone interact. energy: 0.294 local terms energy: -99.968728 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -212.072139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.072139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.485390 (E_RNA) where: Base-Base interactions energy: -120.874 where: short stacking energy: -73.981 Base-Backbone interact. energy: 0.060 local terms energy: -91.671557 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -20.307 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -200.213964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.213964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.251760 (E_RNA) where: Base-Base interactions energy: -105.208 where: short stacking energy: -64.147 Base-Backbone interact. energy: -0.121 local terms energy: -94.923475 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -15.612 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -193.218854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.218854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.327490 (E_RNA) where: Base-Base interactions energy: -107.671 where: short stacking energy: -68.432 Base-Backbone interact. energy: -0.045 local terms energy: -85.611533 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -163.696156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.696156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.737031 (E_RNA) where: Base-Base interactions energy: -86.494 where: short stacking energy: -64.061 Base-Backbone interact. energy: -0.220 local terms energy: -77.022730 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -165.025285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.025285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.050554 (E_RNA) where: Base-Base interactions energy: -87.301 where: short stacking energy: -57.573 Base-Backbone interact. energy: -0.118 local terms energy: -77.631265 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -10.195 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -153.559780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.559780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.567243 (E_RNA) where: Base-Base interactions energy: -73.758 where: short stacking energy: -51.950 Base-Backbone interact. energy: -0.087 local terms energy: -79.722722 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -12.065 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -128.826762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.826762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.846129 (E_RNA) where: Base-Base interactions energy: -60.198 where: short stacking energy: -31.636 Base-Backbone interact. energy: -0.291 local terms energy: -68.357116 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -1.363 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -102.365727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.365727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.611462 (E_RNA) where: Base-Base interactions energy: -48.901 where: short stacking energy: -38.806 Base-Backbone interact. energy: 0.208 local terms energy: -54.919220 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -9.498 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -4.373 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -239.040020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.040020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.040020 (E_RNA) where: Base-Base interactions energy: -137.597 where: short stacking energy: -93.900 Base-Backbone interact. energy: -0.056 local terms energy: -101.387149 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -25.237 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: 113 Temperature: 0.950000 Total energy: -205.825950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.825950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.825950 (E_RNA) where: Base-Base interactions energy: -115.916 where: short stacking energy: -69.085 Base-Backbone interact. energy: -0.114 local terms energy: -89.796316 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -16.537 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -185.374225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.374225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.407382 (E_RNA) where: Base-Base interactions energy: -100.068 where: short stacking energy: -69.187 Base-Backbone interact. energy: -0.174 local terms energy: -85.165351 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -10.679 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -204.742008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.742008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.771644 (E_RNA) where: Base-Base interactions energy: -114.527 where: short stacking energy: -68.504 Base-Backbone interact. energy: -0.006 local terms energy: -90.238681 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -15.029 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -203.450771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.450771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.475073 (E_RNA) where: Base-Base interactions energy: -114.189 where: short stacking energy: -70.338 Base-Backbone interact. energy: -0.025 local terms energy: -89.261186 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -158.513973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.513973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.523341 (E_RNA) where: Base-Base interactions energy: -77.485 where: short stacking energy: -49.443 Base-Backbone interact. energy: -0.013 local terms energy: -81.025435 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -10.132 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -161.866136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.866136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.866136 (E_RNA) where: Base-Base interactions energy: -76.008 where: short stacking energy: -44.021 Base-Backbone interact. energy: -0.620 local terms energy: -85.238765 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -5.457 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: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -144.754270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.754270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.918047 (E_RNA) where: Base-Base interactions energy: -75.366 where: short stacking energy: -47.839 Base-Backbone interact. energy: -0.398 local terms energy: -69.154058 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -4.502 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -134.982968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.982968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.025268 (E_RNA) where: Base-Base interactions energy: -70.056 where: short stacking energy: -37.760 Base-Backbone interact. energy: 1.445 local terms energy: -66.414472 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -0.807 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -119.545565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.545565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.545565 (E_RNA) where: Base-Base interactions energy: -56.821 where: short stacking energy: -28.900 Base-Backbone interact. energy: -0.340 local terms energy: -62.383744 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -1.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -259.377591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.377591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.436880 (E_RNA) where: Base-Base interactions energy: -154.983 where: short stacking energy: -102.935 Base-Backbone interact. energy: -0.135 local terms energy: -104.318541 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -204.869382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.869382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.997795 (E_RNA) where: Base-Base interactions energy: -122.500 where: short stacking energy: -78.107 Base-Backbone interact. energy: -0.414 local terms energy: -82.083124 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -10.088 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -17.878 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -213.578851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.578851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.632070 (E_RNA) where: Base-Base interactions energy: -122.399 where: short stacking energy: -75.292 Base-Backbone interact. energy: -0.167 local terms energy: -91.066552 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -18.330 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -206.006003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.006003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.006003 (E_RNA) where: Base-Base interactions energy: -111.005 where: short stacking energy: -72.428 Base-Backbone interact. energy: -0.026 local terms energy: -94.975211 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -17.696 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: 114 Temperature: 1.100000 Total energy: -170.077495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.077495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.173750 (E_RNA) where: Base-Base interactions energy: -89.740 where: short stacking energy: -64.428 Base-Backbone interact. energy: -0.076 local terms energy: -80.357088 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -10.281 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -178.488526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.488526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.515999 (E_RNA) where: Base-Base interactions energy: -85.163 where: short stacking energy: -43.619 Base-Backbone interact. energy: -0.178 local terms energy: -93.175098 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -12.620 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -141.032338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.032338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.208824 (E_RNA) where: Base-Base interactions energy: -70.652 where: short stacking energy: -38.804 Base-Backbone interact. energy: -0.372 local terms energy: -70.185265 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -2.194 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -140.768866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.768866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.807242 (E_RNA) where: Base-Base interactions energy: -68.308 where: short stacking energy: -39.120 Base-Backbone interact. energy: 0.202 local terms energy: -72.701372 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -0.854 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -159.462131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.462131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.462131 (E_RNA) where: Base-Base interactions energy: -88.253 where: short stacking energy: -50.747 Base-Backbone interact. energy: -0.234 local terms energy: -70.975275 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -11.929 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -11.956 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: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -141.469268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.469268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.469268 (E_RNA) where: Base-Base interactions energy: -73.738 where: short stacking energy: -39.172 Base-Backbone interact. energy: -0.031 local terms energy: -67.699487 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -11.861 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -5.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -235.812568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.812568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.885618 (E_RNA) where: Base-Base interactions energy: -133.737 where: short stacking energy: -90.278 Base-Backbone interact. energy: -0.169 local terms energy: -101.979892 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -24.766 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -220.274819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.274819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.322411 (E_RNA) where: Base-Base interactions energy: -118.126 where: short stacking energy: -74.751 Base-Backbone interact. energy: -0.037 local terms energy: -102.160179 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -21.789 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -193.532943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.532943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.623597 (E_RNA) where: Base-Base interactions energy: -108.049 where: short stacking energy: -66.096 Base-Backbone interact. energy: -0.167 local terms energy: -85.407413 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -13.315 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -218.144669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.144669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.182059 (E_RNA) where: Base-Base interactions energy: -122.146 where: short stacking energy: -78.541 Base-Backbone interact. energy: -0.101 local terms energy: -95.934977 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -20.672 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -189.361919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.361919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.361919 (E_RNA) where: Base-Base interactions energy: -104.032 where: short stacking energy: -63.604 Base-Backbone interact. energy: 0.152 local terms energy: -85.481418 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -14.906 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: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -175.914125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.914125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.983027 (E_RNA) where: Base-Base interactions energy: -92.082 where: short stacking energy: -46.350 Base-Backbone interact. energy: -0.350 local terms energy: -83.551127 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -7.482 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -156.140751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.140751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.153263 (E_RNA) where: Base-Base interactions energy: -82.390 where: short stacking energy: -48.211 Base-Backbone interact. energy: -0.242 local terms energy: -73.521673 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -12.526 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -10.768 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -167.447984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.447984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.447984 (E_RNA) where: Base-Base interactions energy: -88.361 where: short stacking energy: -59.811 Base-Backbone interact. energy: -0.159 local terms energy: -78.927676 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -13.757 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: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -138.292935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.292935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.292935 (E_RNA) where: Base-Base interactions energy: -66.947 where: short stacking energy: -43.525 Base-Backbone interact. energy: -0.322 local terms energy: -71.024674 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -4.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -139.296483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.296483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.296483 (E_RNA) where: Base-Base interactions energy: -68.342 where: short stacking energy: -37.729 Base-Backbone interact. energy: -0.148 local terms energy: -70.806001 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -228.327598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.327598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.327598 (E_RNA) where: Base-Base interactions energy: -131.293 where: short stacking energy: -91.120 Base-Backbone interact. energy: -0.004 local terms energy: -97.030584 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -23.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -220.039494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.039494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.039494 (E_RNA) where: Base-Base interactions energy: -118.385 where: short stacking energy: -75.822 Base-Backbone interact. energy: -0.685 local terms energy: -100.969878 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -24.052 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: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -207.886410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.886410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.940083 (E_RNA) where: Base-Base interactions energy: -124.944 where: short stacking energy: -72.960 Base-Backbone interact. energy: -0.129 local terms energy: -82.866826 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: -18.975 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -202.975112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.975112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.991269 (E_RNA) where: Base-Base interactions energy: -110.399 where: short stacking energy: -71.861 Base-Backbone interact. energy: -0.170 local terms energy: -92.422161 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -187.458144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.458144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.559114 (E_RNA) where: Base-Base interactions energy: -101.795 where: short stacking energy: -59.431 Base-Backbone interact. energy: -0.145 local terms energy: -85.618609 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -17.194 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -163.230115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.230115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.509065 (E_RNA) where: Base-Base interactions energy: -77.095 where: short stacking energy: -45.700 Base-Backbone interact. energy: 1.050 local terms energy: -87.464680 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -13.044 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -148.833195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.833195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.867467 (E_RNA) where: Base-Base interactions energy: -69.683 where: short stacking energy: -44.827 Base-Backbone interact. energy: -0.121 local terms energy: -79.064020 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -9.739 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -137.203500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.203500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.203500 (E_RNA) where: Base-Base interactions energy: -67.288 where: short stacking energy: -35.645 Base-Backbone interact. energy: -0.156 local terms energy: -69.759972 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -4.551 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: 116 Temperature: 1.300000 Total energy: -138.001676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.001676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.001676 (E_RNA) where: Base-Base interactions energy: -67.110 where: short stacking energy: -40.159 Base-Backbone interact. energy: -0.212 local terms energy: -70.679309 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -0.103 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: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -143.668971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.668971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.697028 (E_RNA) where: Base-Base interactions energy: -67.942 where: short stacking energy: -40.545 Base-Backbone interact. energy: -0.082 local terms energy: -75.673343 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -7.666 Dist. restrs. and SS energy: 0.028 (S_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: 117 Temperature: 0.900000 Total energy: -234.992242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.992242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.032642 (E_RNA) where: Base-Base interactions energy: -125.983 where: short stacking energy: -86.252 Base-Backbone interact. energy: -0.005 local terms energy: -109.044026 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -27.303 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -221.317481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.317481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.317481 (E_RNA) where: Base-Base interactions energy: -123.981 where: short stacking energy: -79.554 Base-Backbone interact. energy: -0.040 local terms energy: -97.296403 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -23.015 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: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -212.488766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.488766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.560129 (E_RNA) where: Base-Base interactions energy: -127.687 where: short stacking energy: -81.028 Base-Backbone interact. energy: -0.005 local terms energy: -84.868100 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -17.857 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -190.058072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.058072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.102519 (E_RNA) where: Base-Base interactions energy: -105.514 where: short stacking energy: -64.548 Base-Backbone interact. energy: -0.590 local terms energy: -83.998884 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -13.345 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -189.452379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.452379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.452379 (E_RNA) where: Base-Base interactions energy: -102.340 where: short stacking energy: -55.993 Base-Backbone interact. energy: -0.357 local terms energy: -86.754854 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -13.683 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: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -179.006828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.006828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.006828 (E_RNA) where: Base-Base interactions energy: -92.118 where: short stacking energy: -60.696 Base-Backbone interact. energy: -0.573 local terms energy: -86.316533 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -13.189 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: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -164.880890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.880890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.880890 (E_RNA) where: Base-Base interactions energy: -85.344 where: short stacking energy: -50.952 Base-Backbone interact. energy: -0.150 local terms energy: -79.387526 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -9.852 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: 117 Temperature: 1.250000 Total energy: -141.752559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.752559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.765029 (E_RNA) where: Base-Base interactions energy: -69.108 where: short stacking energy: -39.410 Base-Backbone interact. energy: -0.229 local terms energy: -72.427367 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -9.387 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -8.731 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. 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: -145.331468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.331468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.331468 (E_RNA) where: Base-Base interactions energy: -67.102 where: short stacking energy: -42.744 Base-Backbone interact. energy: -0.080 local terms energy: -78.149042 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -5.574 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: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -151.119199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.119199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.151327 (E_RNA) where: Base-Base interactions energy: -73.253 where: short stacking energy: -49.518 Base-Backbone interact. energy: 0.044 local terms energy: -77.942446 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -14.027 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -227.462103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.462103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.563506 (E_RNA) where: Base-Base interactions energy: -132.840 where: short stacking energy: -89.288 Base-Backbone interact. energy: 1.351 local terms energy: -96.075133 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -19.888 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -229.860134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.860134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.860134 (E_RNA) where: Base-Base interactions energy: -121.657 where: short stacking energy: -79.877 Base-Backbone interact. energy: -0.134 local terms energy: -108.069510 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -23.027 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: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -213.046370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.046370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.057375 (E_RNA) where: Base-Base interactions energy: -110.804 where: short stacking energy: -69.248 Base-Backbone interact. energy: -0.025 local terms energy: -102.228676 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 0.011 (S_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: 118 Temperature: 1.050000 Total energy: -192.907092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.907092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.925065 (E_RNA) where: Base-Base interactions energy: -103.937 where: short stacking energy: -69.909 Base-Backbone interact. energy: -1.180 local terms energy: -87.807492 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -20.596 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -183.731330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.731330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.025130 (E_RNA) where: Base-Base interactions energy: -103.516 where: short stacking energy: -61.306 Base-Backbone interact. energy: -0.105 local terms energy: -80.404456 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -13.945 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -156.920741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.920741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.920741 (E_RNA) where: Base-Base interactions energy: -87.201 where: short stacking energy: -48.615 Base-Backbone interact. energy: -0.159 local terms energy: -69.560641 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -10.263 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: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -154.890531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.890531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.924622 (E_RNA) where: Base-Base interactions energy: -78.043 where: short stacking energy: -51.708 Base-Backbone interact. energy: 1.199 local terms energy: -78.080250 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -12.072 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -141.683553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.683553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.816833 (E_RNA) where: Base-Base interactions energy: -76.143 where: short stacking energy: -41.173 Base-Backbone interact. energy: 2.377 local terms energy: -68.051029 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -6.661 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -135.184615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.184615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.331904 (E_RNA) where: Base-Base interactions energy: -66.137 where: short stacking energy: -35.818 Base-Backbone interact. energy: 0.306 local terms energy: -69.500923 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -4.291 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -134.690570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.690570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.709423 (E_RNA) where: Base-Base interactions energy: -68.649 where: short stacking energy: -40.186 Base-Backbone interact. energy: 0.064 local terms energy: -66.124969 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -2.768 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -226.386978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.386978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.501775 (E_RNA) where: Base-Base interactions energy: -121.719 where: short stacking energy: -80.658 Base-Backbone interact. energy: -0.099 local terms energy: -104.683331 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -23.038 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -236.043451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.043451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.069155 (E_RNA) where: Base-Base interactions energy: -135.044 where: short stacking energy: -92.227 Base-Backbone interact. energy: -0.088 local terms energy: -100.936637 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -28.157 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -206.911509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.911509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.991497 (E_RNA) where: Base-Base interactions energy: -110.290 where: short stacking energy: -67.607 Base-Backbone interact. energy: 0.798 local terms energy: -97.499343 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -18.453 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -178.308242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.308242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.344968 (E_RNA) where: Base-Base interactions energy: -89.040 where: short stacking energy: -57.526 Base-Backbone interact. energy: -0.141 local terms energy: -89.163769 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -13.969 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -203.268892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.268892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.268892 (E_RNA) where: Base-Base interactions energy: -112.131 where: short stacking energy: -71.714 Base-Backbone interact. energy: -0.022 local terms energy: -91.115448 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -18.406 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: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -170.816028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.816028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.841917 (E_RNA) where: Base-Base interactions energy: -86.009 where: short stacking energy: -64.865 Base-Backbone interact. energy: -0.068 local terms energy: -84.765326 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -11.770 Dist. restrs. and SS energy: 0.026 (S_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: 119 Temperature: 1.200000 Total energy: -159.639838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.639838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.672362 (E_RNA) where: Base-Base interactions energy: -91.401 where: short stacking energy: -49.938 Base-Backbone interact. energy: 0.276 local terms energy: -68.546591 where: bonds (distance) C4'-P energy: -8.266 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -1.998 tors. eta vs tors. theta energy: -12.544 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -150.851635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.851635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.858026 (E_RNA) where: Base-Base interactions energy: -77.533 where: short stacking energy: -44.430 Base-Backbone interact. energy: -0.511 local terms energy: -72.813259 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -8.331 Dist. restrs. and SS energy: 0.006 (S_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: 119 Temperature: 1.300000 Total energy: -145.051320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.051320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.051320 (E_RNA) where: Base-Base interactions energy: -80.762 where: short stacking energy: -36.260 Base-Backbone interact. energy: 1.007 local terms energy: -65.296957 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -2.245 tors. eta vs tors. theta energy: -2.728 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: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -135.729255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.729255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.804456 (E_RNA) where: Base-Base interactions energy: -64.987 where: short stacking energy: -41.519 Base-Backbone interact. energy: -0.320 local terms energy: -70.496666 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -1.917 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -236.042604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.042604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.042604 (E_RNA) where: Base-Base interactions energy: -132.776 where: short stacking energy: -90.550 Base-Backbone interact. energy: -0.004 local terms energy: -103.263398 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -25.516 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: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -227.026309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.026309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.027726 (E_RNA) where: Base-Base interactions energy: -137.344 where: short stacking energy: -95.096 Base-Backbone interact. energy: 0.873 local terms energy: -90.556552 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -209.677532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.677532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.722234 (E_RNA) where: Base-Base interactions energy: -116.811 where: short stacking energy: -75.515 Base-Backbone interact. energy: -0.012 local terms energy: -92.898877 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -21.206 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -207.874751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.874751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.262745 (E_RNA) where: Base-Base interactions energy: -119.693 where: short stacking energy: -78.785 Base-Backbone interact. energy: -0.052 local terms energy: -88.517736 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -190.493283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.493283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.502848 (E_RNA) where: Base-Base interactions energy: -100.713 where: short stacking energy: -73.609 Base-Backbone interact. energy: -0.147 local terms energy: -89.643530 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -18.667 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -160.143884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.143884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.165998 (E_RNA) where: Base-Base interactions energy: -81.205 where: short stacking energy: -52.782 Base-Backbone interact. energy: -1.118 local terms energy: -77.842391 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -6.411 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -166.068593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.068593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.069946 (E_RNA) where: Base-Base interactions energy: -81.623 where: short stacking energy: -46.310 Base-Backbone interact. energy: 0.138 local terms energy: -84.585745 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -8.931 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -139.914988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.914988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.914988 (E_RNA) where: Base-Base interactions energy: -74.067 where: short stacking energy: -45.949 Base-Backbone interact. energy: 2.040 local terms energy: -67.888152 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -2.187 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: 120 Temperature: 1.300000 Total energy: -135.248662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.248662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.291178 (E_RNA) where: Base-Base interactions energy: -73.811 where: short stacking energy: -42.603 Base-Backbone interact. energy: 4.544 local terms energy: -66.024080 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -6.604 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -138.469212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.469212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.491193 (E_RNA) where: Base-Base interactions energy: -78.655 where: short stacking energy: -36.063 Base-Backbone interact. energy: -0.292 local terms energy: -59.544341 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -9.122 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: 0.664 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -237.467239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.467239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.547501 (E_RNA) where: Base-Base interactions energy: -131.582 where: short stacking energy: -87.241 Base-Backbone interact. energy: -0.111 local terms energy: -105.854009 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -22.656 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -218.494984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.494984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.494984 (E_RNA) where: Base-Base interactions energy: -123.121 where: short stacking energy: -78.708 Base-Backbone interact. energy: -0.194 local terms energy: -95.179649 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -19.270 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: 121 Temperature: 1.000000 Total energy: -220.733434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.733434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.736804 (E_RNA) where: Base-Base interactions energy: -120.504 where: short stacking energy: -77.963 Base-Backbone interact. energy: 0.274 local terms energy: -100.506225 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -20.106 Dist. restrs. and SS energy: 0.003 (S_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: 121 Temperature: 1.050000 Total energy: -206.419654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.419654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.419654 (E_RNA) where: Base-Base interactions energy: -123.792 where: short stacking energy: -85.800 Base-Backbone interact. energy: -0.117 local terms energy: -82.510758 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -18.615 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: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -177.951267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.951267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.981040 (E_RNA) where: Base-Base interactions energy: -95.954 where: short stacking energy: -60.412 Base-Backbone interact. energy: 0.106 local terms energy: -82.133252 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -14.833 Dist. restrs. and SS energy: 0.030 (S_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: 121 Temperature: 1.150000 Total energy: -174.721697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.721697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.722309 (E_RNA) where: Base-Base interactions energy: -94.621 where: short stacking energy: -58.204 Base-Backbone interact. energy: -0.245 local terms energy: -79.856327 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -14.889 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -164.464289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.464289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.464289 (E_RNA) where: Base-Base interactions energy: -87.001 where: short stacking energy: -56.992 Base-Backbone interact. energy: -0.258 local terms energy: -77.204827 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -9.328 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -15.212 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: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -138.064223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.064223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.669611 (E_RNA) where: Base-Base interactions energy: -58.643 where: short stacking energy: -34.618 Base-Backbone interact. energy: -0.415 local terms energy: -79.611895 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -5.113 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -136.212375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.212375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.212375 (E_RNA) where: Base-Base interactions energy: -64.574 where: short stacking energy: -42.761 Base-Backbone interact. energy: 0.002 local terms energy: -71.639612 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -6.006 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: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -126.474301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.474301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.474301 (E_RNA) where: Base-Base interactions energy: -70.834 where: short stacking energy: -26.072 Base-Backbone interact. energy: -0.004 local terms energy: -55.636333 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -10.413 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: 0.971 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: 122 Temperature: 0.900000 Total energy: -224.805738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.805738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.805738 (E_RNA) where: Base-Base interactions energy: -129.110 where: short stacking energy: -81.614 Base-Backbone interact. energy: 1.683 local terms energy: -97.378566 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -21.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -219.485114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.485114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.485114 (E_RNA) where: Base-Base interactions energy: -117.336 where: short stacking energy: -76.233 Base-Backbone interact. energy: -0.025 local terms energy: -102.123881 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -19.914 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: 122 Temperature: 1.000000 Total energy: -215.412749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.412749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.412749 (E_RNA) where: Base-Base interactions energy: -127.990 where: short stacking energy: -82.710 Base-Backbone interact. energy: 1.113 local terms energy: -88.535900 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -22.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -199.601411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.601411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.601411 (E_RNA) where: Base-Base interactions energy: -110.559 where: short stacking energy: -64.194 Base-Backbone interact. energy: -0.420 local terms energy: -88.623176 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -15.196 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: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -197.526718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.526718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.526718 (E_RNA) where: Base-Base interactions energy: -111.283 where: short stacking energy: -70.013 Base-Backbone interact. energy: -0.002 local terms energy: -86.241484 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -21.637 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: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -192.266671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.266671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.591999 (E_RNA) where: Base-Base interactions energy: -101.725 where: short stacking energy: -65.140 Base-Backbone interact. energy: -0.087 local terms energy: -90.780070 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -17.382 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -162.321913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.321913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.321913 (E_RNA) where: Base-Base interactions energy: -88.943 where: short stacking energy: -57.610 Base-Backbone interact. energy: -0.574 local terms energy: -72.804606 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -14.070 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: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -152.530706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.530706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.572151 (E_RNA) where: Base-Base interactions energy: -85.354 where: short stacking energy: -43.861 Base-Backbone interact. energy: 0.972 local terms energy: -68.190085 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -3.270 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -157.680949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.680949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.684806 (E_RNA) where: Base-Base interactions energy: -74.595 where: short stacking energy: -41.942 Base-Backbone interact. energy: -0.017 local terms energy: -83.072203 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -6.864 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -134.579530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.579530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.579530 (E_RNA) where: Base-Base interactions energy: -64.517 where: short stacking energy: -39.391 Base-Backbone interact. energy: -0.176 local terms energy: -69.885853 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -6.342 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: 123 Temperature: 0.900000 Total energy: -225.543873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.543873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.543873 (E_RNA) where: Base-Base interactions energy: -123.889 where: short stacking energy: -74.024 Base-Backbone interact. energy: -0.166 local terms energy: -101.488027 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -20.460 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: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -243.637235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.637235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.687081 (E_RNA) where: Base-Base interactions energy: -134.705 where: short stacking energy: -99.346 Base-Backbone interact. energy: -0.004 local terms energy: -108.977705 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -27.443 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -200.726403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.726403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.818426 (E_RNA) where: Base-Base interactions energy: -113.670 where: short stacking energy: -70.998 Base-Backbone interact. energy: -0.296 local terms energy: -86.852576 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -14.751 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -186.896789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.896789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.018117 (E_RNA) where: Base-Base interactions energy: -94.607 where: short stacking energy: -63.230 Base-Backbone interact. energy: -0.044 local terms energy: -92.366605 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -13.265 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -175.987468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.987468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.994131 (E_RNA) where: Base-Base interactions energy: -96.970 where: short stacking energy: -60.711 Base-Backbone interact. energy: -0.029 local terms energy: -78.995278 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -13.347 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -181.430123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.430123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.430123 (E_RNA) where: Base-Base interactions energy: -103.035 where: short stacking energy: -65.461 Base-Backbone interact. energy: 0.667 local terms energy: -79.062022 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -14.046 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -148.744911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.744911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.744911 (E_RNA) where: Base-Base interactions energy: -77.239 where: short stacking energy: -51.550 Base-Backbone interact. energy: -0.223 local terms energy: -71.282247 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -5.558 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: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -155.624196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.624196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.721825 (E_RNA) where: Base-Base interactions energy: -78.068 where: short stacking energy: -49.354 Base-Backbone interact. energy: 4.073 local terms energy: -81.726325 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -7.233 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -148.683405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.683405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.683405 (E_RNA) where: Base-Base interactions energy: -85.491 where: short stacking energy: -46.077 Base-Backbone interact. energy: 0.287 local terms energy: -63.479240 where: bonds (distance) C4'-P energy: -10.414 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -7.168 tors. eta vs tors. theta energy: -8.208 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: 123 Temperature: 1.350000 Total energy: -130.506821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.506821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.511613 (E_RNA) where: Base-Base interactions energy: -76.620 where: short stacking energy: -48.209 Base-Backbone interact. energy: 0.551 local terms energy: -54.442531 where: bonds (distance) C4'-P energy: -9.841 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -2.917 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -246.951259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.951259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.077901 (E_RNA) where: Base-Base interactions energy: -135.995 where: short stacking energy: -91.940 Base-Backbone interact. energy: -0.114 local terms energy: -110.968650 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -235.339599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.339599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.351858 (E_RNA) where: Base-Base interactions energy: -129.990 where: short stacking energy: -85.049 Base-Backbone interact. energy: -0.114 local terms energy: -105.247649 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -23.236 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -197.821704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.821704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.157010 (E_RNA) where: Base-Base interactions energy: -103.862 where: short stacking energy: -64.358 Base-Backbone interact. energy: 0.692 local terms energy: -94.986674 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -21.746 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -187.216394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.216394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.279103 (E_RNA) where: Base-Base interactions energy: -103.306 where: short stacking energy: -67.531 Base-Backbone interact. energy: -0.115 local terms energy: -83.858079 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -197.724430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.724430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.724430 (E_RNA) where: Base-Base interactions energy: -107.701 where: short stacking energy: -72.234 Base-Backbone interact. energy: -0.217 local terms energy: -89.806944 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -19.090 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: 124 Temperature: 1.150000 Total energy: -157.934169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.934169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.003498 (E_RNA) where: Base-Base interactions energy: -79.903 where: short stacking energy: -47.629 Base-Backbone interact. energy: -0.660 local terms energy: -77.440989 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -5.462 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -161.617320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.617320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.617320 (E_RNA) where: Base-Base interactions energy: -87.901 where: short stacking energy: -56.027 Base-Backbone interact. energy: 3.335 local terms energy: -77.050916 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -10.570 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: 124 Temperature: 1.250000 Total energy: -145.097320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.097320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.097320 (E_RNA) where: Base-Base interactions energy: -71.047 where: short stacking energy: -43.557 Base-Backbone interact. energy: 1.141 local terms energy: -75.191832 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -9.285 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: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -145.537887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.537887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.553012 (E_RNA) where: Base-Base interactions energy: -76.978 where: short stacking energy: -40.183 Base-Backbone interact. energy: -0.152 local terms energy: -68.423451 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -5.117 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -156.911684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.911684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.911684 (E_RNA) where: Base-Base interactions energy: -82.408 where: short stacking energy: -46.455 Base-Backbone interact. energy: -0.756 local terms energy: -73.748244 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -0.331 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -249.321940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.321940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.321940 (E_RNA) where: Base-Base interactions energy: -137.565 where: short stacking energy: -90.628 Base-Backbone interact. energy: -0.091 local terms energy: -111.666154 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -26.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -205.811859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.811859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.943082 (E_RNA) where: Base-Base interactions energy: -119.699 where: short stacking energy: -65.776 Base-Backbone interact. energy: -0.061 local terms energy: -86.182598 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -10.986 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -187.550136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.550136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.550136 (E_RNA) where: Base-Base interactions energy: -102.364 where: short stacking energy: -74.576 Base-Backbone interact. energy: -0.068 local terms energy: -85.117808 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -13.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -190.172141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.172141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.172141 (E_RNA) where: Base-Base interactions energy: -95.894 where: short stacking energy: -63.035 Base-Backbone interact. energy: -0.372 local terms energy: -93.905867 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -16.929 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: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -191.574424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.574424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.574424 (E_RNA) where: Base-Base interactions energy: -105.776 where: short stacking energy: -66.295 Base-Backbone interact. energy: 0.962 local terms energy: -86.759958 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -17.158 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -187.903433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.903433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.918217 (E_RNA) where: Base-Base interactions energy: -102.470 where: short stacking energy: -65.421 Base-Backbone interact. energy: -0.206 local terms energy: -85.241295 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -14.800 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -151.565719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.565719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.657526 (E_RNA) where: Base-Base interactions energy: -80.079 where: short stacking energy: -48.674 Base-Backbone interact. energy: -0.248 local terms energy: -71.330397 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -7.771 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -162.756346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.756346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.859136 (E_RNA) where: Base-Base interactions energy: -84.854 where: short stacking energy: -53.408 Base-Backbone interact. energy: 0.792 local terms energy: -78.797183 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -6.172 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -158.994433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.994433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.994433 (E_RNA) where: Base-Base interactions energy: -76.592 where: short stacking energy: -34.728 Base-Backbone interact. energy: -0.171 local terms energy: -82.230950 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -11.271 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: 125 Temperature: 1.350000 Total energy: -135.223461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.223461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.397142 (E_RNA) where: Base-Base interactions energy: -74.174 where: short stacking energy: -32.800 Base-Backbone interact. energy: -0.392 local terms energy: -60.831827 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: -5.753 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -241.910441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.910441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.932504 (E_RNA) where: Base-Base interactions energy: -135.968 where: short stacking energy: -91.463 Base-Backbone interact. energy: -0.141 local terms energy: -105.824155 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -25.411 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -200.225795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.225795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.425215 (E_RNA) where: Base-Base interactions energy: -104.286 where: short stacking energy: -62.889 Base-Backbone interact. energy: -0.029 local terms energy: -96.109935 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -15.361 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -207.609819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.609819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.609819 (E_RNA) where: Base-Base interactions energy: -106.640 where: short stacking energy: -63.207 Base-Backbone interact. energy: -0.128 local terms energy: -100.842152 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -19.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -202.480614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.480614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.513201 (E_RNA) where: Base-Base interactions energy: -113.149 where: short stacking energy: -73.129 Base-Backbone interact. energy: 0.003 local terms energy: -89.367851 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -182.095051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.095051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.163405 (E_RNA) where: Base-Base interactions energy: -92.107 where: short stacking energy: -59.565 Base-Backbone interact. energy: -0.798 local terms energy: -89.257936 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -13.379 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -173.916439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.916439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.102252 (E_RNA) where: Base-Base interactions energy: -87.358 where: short stacking energy: -52.336 Base-Backbone interact. energy: -0.203 local terms energy: -86.541163 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -8.636 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -153.545828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.545828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.545828 (E_RNA) where: Base-Base interactions energy: -86.818 where: short stacking energy: -59.138 Base-Backbone interact. energy: -0.102 local terms energy: -66.625295 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -9.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -148.841059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.841059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.880284 (E_RNA) where: Base-Base interactions energy: -71.906 where: short stacking energy: -48.263 Base-Backbone interact. energy: -0.273 local terms energy: -76.701761 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -9.677 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -135.271206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.271206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.274561 (E_RNA) where: Base-Base interactions energy: -57.302 where: short stacking energy: -29.523 Base-Backbone interact. energy: -0.280 local terms energy: -77.692145 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -3.013 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. 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: -143.249027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.249027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.249027 (E_RNA) where: Base-Base interactions energy: -72.905 where: short stacking energy: -40.111 Base-Backbone interact. energy: 0.942 local terms energy: -71.286799 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -9.338 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -10.720 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -235.406411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.406411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.507237 (E_RNA) where: Base-Base interactions energy: -130.529 where: short stacking energy: -86.011 Base-Backbone interact. energy: -0.024 local terms energy: -104.954562 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -25.658 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -226.793279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.793279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.797456 (E_RNA) where: Base-Base interactions energy: -126.369 where: short stacking energy: -86.411 Base-Backbone interact. energy: -0.013 local terms energy: -100.415064 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -24.848 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -210.230079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.230079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.294826 (E_RNA) where: Base-Base interactions energy: -112.903 where: short stacking energy: -65.093 Base-Backbone interact. energy: -0.165 local terms energy: -97.227024 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -19.606 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -201.741353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.741353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.779657 (E_RNA) where: Base-Base interactions energy: -115.884 where: short stacking energy: -69.169 Base-Backbone interact. energy: -0.065 local terms energy: -85.830348 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -17.388 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -166.324859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.324859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.551130 (E_RNA) where: Base-Base interactions energy: -85.635 where: short stacking energy: -53.631 Base-Backbone interact. energy: 0.330 local terms energy: -81.246719 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -12.258 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -160.251801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.251801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.267504 (E_RNA) where: Base-Base interactions energy: -80.836 where: short stacking energy: -47.076 Base-Backbone interact. energy: 1.917 local terms energy: -81.348235 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -11.794 Dist. restrs. and SS energy: 0.016 (S_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: 127 Temperature: 1.200000 Total energy: -160.107333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.107333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.161820 (E_RNA) where: Base-Base interactions energy: -87.313 where: short stacking energy: -57.375 Base-Backbone interact. energy: -0.480 local terms energy: -72.369405 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -148.832764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.832764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.908147 (E_RNA) where: Base-Base interactions energy: -75.808 where: short stacking energy: -36.683 Base-Backbone interact. energy: 1.298 local terms energy: -74.398436 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -2.539 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -150.523704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.523704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.523704 (E_RNA) where: Base-Base interactions energy: -86.164 where: short stacking energy: -44.446 Base-Backbone interact. energy: -0.098 local terms energy: -64.261487 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -6.834 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: 127 Temperature: 1.350000 Total energy: -130.439512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.439512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.439512 (E_RNA) where: Base-Base interactions energy: -60.740 where: short stacking energy: -25.445 Base-Backbone interact. energy: -0.255 local terms energy: -69.444995 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -3.684 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -241.170639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.170639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.221771 (E_RNA) where: Base-Base interactions energy: -136.527 where: short stacking energy: -88.209 Base-Backbone interact. energy: -0.095 local terms energy: -104.600552 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -23.607 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -216.738085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.738085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.738085 (E_RNA) where: Base-Base interactions energy: -124.448 where: short stacking energy: -75.658 Base-Backbone interact. energy: -0.122 local terms energy: -92.167431 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -21.158 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: 128 Temperature: 1.000000 Total energy: -199.679108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.679108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.684925 (E_RNA) where: Base-Base interactions energy: -118.087 where: short stacking energy: -78.054 Base-Backbone interact. energy: -0.235 local terms energy: -81.363627 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -14.229 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -200.355605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.355605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.386358 (E_RNA) where: Base-Base interactions energy: -110.188 where: short stacking energy: -72.803 Base-Backbone interact. energy: -0.226 local terms energy: -89.972273 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -19.133 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -186.787288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.787288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.787288 (E_RNA) where: Base-Base interactions energy: -91.404 where: short stacking energy: -65.520 Base-Backbone interact. energy: 1.180 local terms energy: -96.562950 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -22.366 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: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -167.764854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.764854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.764854 (E_RNA) where: Base-Base interactions energy: -92.937 where: short stacking energy: -47.489 Base-Backbone interact. energy: -0.664 local terms energy: -74.164435 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -4.394 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: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -179.429078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.429078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.464968 (E_RNA) where: Base-Base interactions energy: -91.209 where: short stacking energy: -53.273 Base-Backbone interact. energy: -0.041 local terms energy: -88.214563 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -14.445 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -140.748715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.748715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.748715 (E_RNA) where: Base-Base interactions energy: -66.351 where: short stacking energy: -39.174 Base-Backbone interact. energy: -0.756 local terms energy: -73.641909 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -6.284 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: 128 Temperature: 1.300000 Total energy: -159.183018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.183018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.183018 (E_RNA) where: Base-Base interactions energy: -86.368 where: short stacking energy: -52.643 Base-Backbone interact. energy: -0.138 local terms energy: -72.677235 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -7.857 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: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -136.487247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.487247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.487247 (E_RNA) where: Base-Base interactions energy: -67.348 where: short stacking energy: -40.636 Base-Backbone interact. energy: 2.931 local terms energy: -72.069741 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -8.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -240.537442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.537442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.585065 (E_RNA) where: Base-Base interactions energy: -135.263 where: short stacking energy: -93.604 Base-Backbone interact. energy: -0.047 local terms energy: -105.275715 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -27.095 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -232.114536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.114536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.128850 (E_RNA) where: Base-Base interactions energy: -132.810 where: short stacking energy: -90.646 Base-Backbone interact. energy: -0.084 local terms energy: -99.234372 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: 0.014 (S_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: 129 Temperature: 1.000000 Total energy: -200.727263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.727263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.770337 (E_RNA) where: Base-Base interactions energy: -107.839 where: short stacking energy: -72.929 Base-Backbone interact. energy: -0.115 local terms energy: -92.816862 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -199.686225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.686225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.762419 (E_RNA) where: Base-Base interactions energy: -115.289 where: short stacking energy: -72.970 Base-Backbone interact. energy: -0.270 local terms energy: -84.203485 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -16.669 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -217.789614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.789614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.789614 (E_RNA) where: Base-Base interactions energy: -130.884 where: short stacking energy: -82.005 Base-Backbone interact. energy: -0.361 local terms energy: -86.544966 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -21.761 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: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -168.682391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.682391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.834756 (E_RNA) where: Base-Base interactions energy: -90.706 where: short stacking energy: -53.853 Base-Backbone interact. energy: -0.328 local terms energy: -77.800388 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -6.868 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -176.201093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.201093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.201093 (E_RNA) where: Base-Base interactions energy: -96.109 where: short stacking energy: -56.128 Base-Backbone interact. energy: -0.225 local terms energy: -79.866955 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -9.533 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: 129 Temperature: 1.250000 Total energy: -146.421000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.421000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.421000 (E_RNA) where: Base-Base interactions energy: -68.411 where: short stacking energy: -39.023 Base-Backbone interact. energy: 1.191 local terms energy: -79.200951 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -5.061 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -154.116753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.116753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.291105 (E_RNA) where: Base-Base interactions energy: -79.681 where: short stacking energy: -50.949 Base-Backbone interact. energy: -0.315 local terms energy: -74.294404 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -9.992 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -132.225657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.225657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.305332 (E_RNA) where: Base-Base interactions energy: -80.553 where: short stacking energy: -38.006 Base-Backbone interact. energy: -0.217 local terms energy: -51.536155 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -9.947 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -4.028 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -252.218279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.218279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.218279 (E_RNA) where: Base-Base interactions energy: -138.571 where: short stacking energy: -97.493 Base-Backbone interact. energy: 1.112 local terms energy: -114.759041 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -30.162 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: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -221.351141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.351141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.396293 (E_RNA) where: Base-Base interactions energy: -125.039 where: short stacking energy: -80.823 Base-Backbone interact. energy: -0.007 local terms energy: -96.350286 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -216.547400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.547400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.547400 (E_RNA) where: Base-Base interactions energy: -128.486 where: short stacking energy: -74.192 Base-Backbone interact. energy: -0.013 local terms energy: -88.048557 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -16.398 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: 130 Temperature: 1.050000 Total energy: -201.447987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.447987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.447987 (E_RNA) where: Base-Base interactions energy: -112.046 where: short stacking energy: -69.759 Base-Backbone interact. energy: -0.156 local terms energy: -89.245551 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -18.030 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: 130 Temperature: 1.100000 Total energy: -179.011017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.011017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.011017 (E_RNA) where: Base-Base interactions energy: -87.062 where: short stacking energy: -53.540 Base-Backbone interact. energy: -0.164 local terms energy: -91.785029 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -14.100 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: 130 Temperature: 1.150000 Total energy: -191.411913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.411913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.568599 (E_RNA) where: Base-Base interactions energy: -112.449 where: short stacking energy: -77.492 Base-Backbone interact. energy: -0.085 local terms energy: -79.034600 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -1.169 tors. eta vs tors. theta energy: -23.698 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -177.261477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.261477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.261477 (E_RNA) where: Base-Base interactions energy: -98.720 where: short stacking energy: -59.621 Base-Backbone interact. energy: 0.328 local terms energy: -78.869362 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -12.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -142.319281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.319281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.359262 (E_RNA) where: Base-Base interactions energy: -72.242 where: short stacking energy: -48.496 Base-Backbone interact. energy: -0.260 local terms energy: -69.857503 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -7.673 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -144.086969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.086969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.108472 (E_RNA) where: Base-Base interactions energy: -75.294 where: short stacking energy: -49.213 Base-Backbone interact. energy: -0.162 local terms energy: -68.652178 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -9.425 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -7.186 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -136.869829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.869829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.869829 (E_RNA) where: Base-Base interactions energy: -71.989 where: short stacking energy: -34.916 Base-Backbone interact. energy: -0.399 local terms energy: -64.481371 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -3.764 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: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -240.046620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.046620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.046620 (E_RNA) where: Base-Base interactions energy: -136.792 where: short stacking energy: -92.980 Base-Backbone interact. energy: -0.101 local terms energy: -103.154441 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -25.342 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: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -227.756921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.756921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.756921 (E_RNA) where: Base-Base interactions energy: -123.354 where: short stacking energy: -78.560 Base-Backbone interact. energy: 0.665 local terms energy: -105.068050 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -18.602 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: 131 Temperature: 1.000000 Total energy: -213.920444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.920444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.921249 (E_RNA) where: Base-Base interactions energy: -120.243 where: short stacking energy: -71.079 Base-Backbone interact. energy: -0.067 local terms energy: -93.611086 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -18.827 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -209.274248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.274248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.338291 (E_RNA) where: Base-Base interactions energy: -120.392 where: short stacking energy: -79.472 Base-Backbone interact. energy: 1.628 local terms energy: -90.573727 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -23.993 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -173.546932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.546932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.546932 (E_RNA) where: Base-Base interactions energy: -92.047 where: short stacking energy: -57.762 Base-Backbone interact. energy: -0.452 local terms energy: -81.047886 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -10.525 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: 131 Temperature: 1.150000 Total energy: -169.950217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.950217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.950217 (E_RNA) where: Base-Base interactions energy: -90.060 where: short stacking energy: -49.916 Base-Backbone interact. energy: -0.290 local terms energy: -79.600266 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -10.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -175.304657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.304657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.351367 (E_RNA) where: Base-Base interactions energy: -102.657 where: short stacking energy: -60.471 Base-Backbone interact. energy: -0.206 local terms energy: -72.488198 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -10.319 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -155.800953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.800953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.800953 (E_RNA) where: Base-Base interactions energy: -75.064 where: short stacking energy: -47.292 Base-Backbone interact. energy: 0.196 local terms energy: -80.933780 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -11.312 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: 131 Temperature: 1.300000 Total energy: -136.255823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.255823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.255823 (E_RNA) where: Base-Base interactions energy: -64.207 where: short stacking energy: -32.056 Base-Backbone interact. energy: -0.486 local terms energy: -71.562385 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -4.549 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: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -157.502988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.502988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.530226 (E_RNA) where: Base-Base interactions energy: -80.005 where: short stacking energy: -42.744 Base-Backbone interact. energy: -0.508 local terms energy: -77.016869 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -9.685 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -219.941701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.941701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.941701 (E_RNA) where: Base-Base interactions energy: -120.448 where: short stacking energy: -70.292 Base-Backbone interact. energy: -0.258 local terms energy: -99.235306 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -16.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -221.748210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.748210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.748210 (E_RNA) where: Base-Base interactions energy: -127.052 where: short stacking energy: -86.295 Base-Backbone interact. energy: -0.013 local terms energy: -94.683299 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -23.477 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: 132 Temperature: 1.000000 Total energy: -230.674433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.674433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.675107 (E_RNA) where: Base-Base interactions energy: -131.038 where: short stacking energy: -88.213 Base-Backbone interact. energy: -0.013 local terms energy: -99.624186 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: 0.001 (S_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: 132 Temperature: 1.050000 Total energy: -208.621102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.621102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.621102 (E_RNA) where: Base-Base interactions energy: -120.877 where: short stacking energy: -81.634 Base-Backbone interact. energy: -0.141 local terms energy: -87.602576 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -25.771 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: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -176.292522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.292522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.292522 (E_RNA) where: Base-Base interactions energy: -99.100 where: short stacking energy: -69.600 Base-Backbone interact. energy: -0.111 local terms energy: -77.081739 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -12.573 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: 132 Temperature: 1.150000 Total energy: -160.460540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.460540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.532548 (E_RNA) where: Base-Base interactions energy: -80.176 where: short stacking energy: -52.551 Base-Backbone interact. energy: -0.213 local terms energy: -80.142930 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -9.793 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -178.246556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.246556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.293524 (E_RNA) where: Base-Base interactions energy: -98.890 where: short stacking energy: -56.348 Base-Backbone interact. energy: -0.077 local terms energy: -79.326462 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -13.056 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -162.433087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.433087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.433087 (E_RNA) where: Base-Base interactions energy: -84.202 where: short stacking energy: -54.506 Base-Backbone interact. energy: 1.416 local terms energy: -79.647039 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -6.877 tors. eta vs tors. theta energy: -11.986 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: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -154.477220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.477220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.480871 (E_RNA) where: Base-Base interactions energy: -81.674 where: short stacking energy: -43.818 Base-Backbone interact. energy: -0.220 local terms energy: -72.586724 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -3.755 tors. eta vs tors. theta energy: -7.017 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -148.445378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.445378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.445378 (E_RNA) where: Base-Base interactions energy: -85.614 where: short stacking energy: -40.857 Base-Backbone interact. energy: -0.252 local terms energy: -62.579569 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -12.251 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: -2.114 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -245.434692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.434692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.434692 (E_RNA) where: Base-Base interactions energy: -140.260 where: short stacking energy: -87.153 Base-Backbone interact. energy: 0.157 local terms energy: -105.332330 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -25.490 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: 133 Temperature: 0.950000 Total energy: -231.196788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.196788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.215105 (E_RNA) where: Base-Base interactions energy: -130.337 where: short stacking energy: -87.570 Base-Backbone interact. energy: -0.004 local terms energy: -100.874596 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -23.894 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -209.237031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.237031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.280063 (E_RNA) where: Base-Base interactions energy: -110.942 where: short stacking energy: -79.765 Base-Backbone interact. energy: -0.689 local terms energy: -97.648945 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -199.165478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.165478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.172905 (E_RNA) where: Base-Base interactions energy: -112.559 where: short stacking energy: -72.039 Base-Backbone interact. energy: -0.370 local terms energy: -86.244116 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -17.496 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -187.381224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.381224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.388361 (E_RNA) where: Base-Base interactions energy: -93.828 where: short stacking energy: -56.184 Base-Backbone interact. energy: -0.231 local terms energy: -93.329618 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -14.443 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -158.088795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.088795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.088795 (E_RNA) where: Base-Base interactions energy: -84.797 where: short stacking energy: -50.639 Base-Backbone interact. energy: -0.367 local terms energy: -72.924675 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -5.309 tors. eta vs tors. theta energy: -7.869 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: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -166.484371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.484371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.652318 (E_RNA) where: Base-Base interactions energy: -91.409 where: short stacking energy: -49.459 Base-Backbone interact. energy: -0.210 local terms energy: -75.032646 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -4.775 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -150.174301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.174301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.174301 (E_RNA) where: Base-Base interactions energy: -76.504 where: short stacking energy: -45.317 Base-Backbone interact. energy: -0.368 local terms energy: -73.302391 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -5.482 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: 133 Temperature: 1.300000 Total energy: -146.978948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.978948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.140956 (E_RNA) where: Base-Base interactions energy: -80.180 where: short stacking energy: -56.338 Base-Backbone interact. energy: 1.484 local terms energy: -68.445030 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -11.078 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -9.440 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -130.414445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.414445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.428249 (E_RNA) where: Base-Base interactions energy: -60.394 where: short stacking energy: -39.585 Base-Backbone interact. energy: -0.170 local terms energy: -69.864283 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -5.476 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -233.618543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.618543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.618543 (E_RNA) where: Base-Base interactions energy: -126.138 where: short stacking energy: -78.230 Base-Backbone interact. energy: -0.453 local terms energy: -107.027553 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -23.548 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: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -221.446729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.446729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.465896 (E_RNA) where: Base-Base interactions energy: -128.433 where: short stacking energy: -77.808 Base-Backbone interact. energy: -0.306 local terms energy: -92.726959 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -15.855 Dist. restrs. and SS energy: 0.019 (S_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: 134 Temperature: 1.000000 Total energy: -215.184383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.184383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.553288 (E_RNA) where: Base-Base interactions energy: -115.368 where: short stacking energy: -76.726 Base-Backbone interact. energy: -0.002 local terms energy: -100.183474 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -17.176 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -196.312262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.312262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.335603 (E_RNA) where: Base-Base interactions energy: -108.104 where: short stacking energy: -69.003 Base-Backbone interact. energy: -0.745 local terms energy: -87.486204 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -15.798 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -179.237351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.237351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.237351 (E_RNA) where: Base-Base interactions energy: -100.044 where: short stacking energy: -64.134 Base-Backbone interact. energy: -0.068 local terms energy: -79.125345 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -12.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -167.100896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.100896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.100896 (E_RNA) where: Base-Base interactions energy: -91.461 where: short stacking energy: -52.305 Base-Backbone interact. energy: -0.278 local terms energy: -75.361372 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -8.416 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: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -170.727025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.727025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.774431 (E_RNA) where: Base-Base interactions energy: -93.365 where: short stacking energy: -54.488 Base-Backbone interact. energy: -0.724 local terms energy: -76.685976 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -11.763 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -156.974142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.974142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.974142 (E_RNA) where: Base-Base interactions energy: -79.355 where: short stacking energy: -39.711 Base-Backbone interact. energy: -0.248 local terms energy: -77.370433 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -10.150 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: 134 Temperature: 1.300000 Total energy: -154.019851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.019851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.030316 (E_RNA) where: Base-Base interactions energy: -74.221 where: short stacking energy: -37.445 Base-Backbone interact. energy: -0.171 local terms energy: -79.638935 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -8.976 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -143.198528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.198528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.225234 (E_RNA) where: Base-Base interactions energy: -79.967 where: short stacking energy: -42.100 Base-Backbone interact. energy: 2.415 local terms energy: -65.673195 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -6.736 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -241.027297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.027297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.064326 (E_RNA) where: Base-Base interactions energy: -140.470 where: short stacking energy: -94.046 Base-Backbone interact. energy: -0.071 local terms energy: -100.523556 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -219.639547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.639547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.654337 (E_RNA) where: Base-Base interactions energy: -133.557 where: short stacking energy: -79.233 Base-Backbone interact. energy: -0.411 local terms energy: -85.686794 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -15.074 Dist. restrs. and SS energy: 0.015 (S_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: 135 Temperature: 1.000000 Total energy: -199.123792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.123792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.166420 (E_RNA) where: Base-Base interactions energy: -102.136 where: short stacking energy: -56.659 Base-Backbone interact. energy: -0.395 local terms energy: -96.636080 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -12.378 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -193.182016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.182016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.182016 (E_RNA) where: Base-Base interactions energy: -101.124 where: short stacking energy: -65.278 Base-Backbone interact. energy: -0.207 local terms energy: -91.850167 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -11.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -188.023559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.023559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.041979 (E_RNA) where: Base-Base interactions energy: -99.587 where: short stacking energy: -59.011 Base-Backbone interact. energy: -0.012 local terms energy: -88.443674 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -13.043 Dist. restrs. and SS energy: 0.018 (S_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: 135 Temperature: 1.150000 Total energy: -165.387968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.387968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.449042 (E_RNA) where: Base-Base interactions energy: -86.395 where: short stacking energy: -45.940 Base-Backbone interact. energy: 0.314 local terms energy: -79.368526 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -7.187 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -155.823320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.823320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.823320 (E_RNA) where: Base-Base interactions energy: -75.220 where: short stacking energy: -46.918 Base-Backbone interact. energy: -0.196 local terms energy: -80.407533 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -7.037 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: 135 Temperature: 1.250000 Total energy: -154.737946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.737946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.762177 (E_RNA) where: Base-Base interactions energy: -84.854 where: short stacking energy: -57.322 Base-Backbone interact. energy: 0.223 local terms energy: -70.131180 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -5.412 tors. eta vs tors. theta energy: -13.472 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -139.823600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.823600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.823600 (E_RNA) where: Base-Base interactions energy: -72.779 where: short stacking energy: -46.715 Base-Backbone interact. energy: -0.159 local terms energy: -66.885828 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -5.136 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: 135 Temperature: 1.350000 Total energy: -139.210356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.210356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.231873 (E_RNA) where: Base-Base interactions energy: -65.110 where: short stacking energy: -41.854 Base-Backbone interact. energy: -0.245 local terms energy: -73.876697 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -10.904 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -240.288315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.288315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.288315 (E_RNA) where: Base-Base interactions energy: -134.979 where: short stacking energy: -88.397 Base-Backbone interact. energy: 1.933 local terms energy: -107.242279 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -26.149 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: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -231.849360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.849360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.854074 (E_RNA) where: Base-Base interactions energy: -127.720 where: short stacking energy: -77.443 Base-Backbone interact. energy: -0.118 local terms energy: -104.015772 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -21.903 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -234.250744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.250744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.494719 (E_RNA) where: Base-Base interactions energy: -128.071 where: short stacking energy: -87.954 Base-Backbone interact. energy: -0.036 local terms energy: -106.388176 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -25.565 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -188.249052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.249052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.249052 (E_RNA) where: Base-Base interactions energy: -97.702 where: short stacking energy: -62.654 Base-Backbone interact. energy: -0.103 local terms energy: -90.443919 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -16.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -193.741989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.741989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.746331 (E_RNA) where: Base-Base interactions energy: -107.230 where: short stacking energy: -70.013 Base-Backbone interact. energy: -0.106 local terms energy: -86.410617 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -14.346 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -174.545670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.545670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.545670 (E_RNA) where: Base-Base interactions energy: -89.845 where: short stacking energy: -51.920 Base-Backbone interact. energy: 0.974 local terms energy: -85.673985 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -12.645 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -186.017606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.017606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.017606 (E_RNA) where: Base-Base interactions energy: -97.457 where: short stacking energy: -57.274 Base-Backbone interact. energy: -0.074 local terms energy: -88.486398 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -18.135 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: 136 Temperature: 1.250000 Total energy: -153.709097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.709097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.924810 (E_RNA) where: Base-Base interactions energy: -82.059 where: short stacking energy: -51.854 Base-Backbone interact. energy: -0.497 local terms energy: -71.369118 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -1.264 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -168.297180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.297180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.350341 (E_RNA) where: Base-Base interactions energy: -87.209 where: short stacking energy: -50.150 Base-Backbone interact. energy: -0.157 local terms energy: -80.983805 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -13.210 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -151.081083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.081083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.081350 (E_RNA) where: Base-Base interactions energy: -83.129 where: short stacking energy: -50.610 Base-Backbone interact. energy: -0.278 local terms energy: -67.673748 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -6.081 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: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -237.199756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.199756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.515188 (E_RNA) where: Base-Base interactions energy: -128.360 where: short stacking energy: -92.130 Base-Backbone interact. energy: -0.017 local terms energy: -109.138483 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -28.791 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -209.108189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.108189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.108189 (E_RNA) where: Base-Base interactions energy: -121.081 where: short stacking energy: -76.669 Base-Backbone interact. energy: 0.648 local terms energy: -88.675443 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -17.690 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: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -210.666332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.666332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.666332 (E_RNA) where: Base-Base interactions energy: -119.584 where: short stacking energy: -79.925 Base-Backbone interact. energy: -0.002 local terms energy: -91.080655 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -189.414028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.414028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.445508 (E_RNA) where: Base-Base interactions energy: -106.863 where: short stacking energy: -70.640 Base-Backbone interact. energy: 0.223 local terms energy: -82.806188 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -14.409 Dist. restrs. and SS energy: 0.031 (S_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: 137 Temperature: 1.100000 Total energy: -170.607449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.607449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.620949 (E_RNA) where: Base-Base interactions energy: -92.945 where: short stacking energy: -59.265 Base-Backbone interact. energy: -0.324 local terms energy: -77.351992 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -12.772 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -180.748178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.748178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.756704 (E_RNA) where: Base-Base interactions energy: -102.049 where: short stacking energy: -57.966 Base-Backbone interact. energy: -0.483 local terms energy: -78.224810 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -13.284 Dist. restrs. and SS energy: 0.009 (S_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: 137 Temperature: 1.200000 Total energy: -177.184044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.184044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.184044 (E_RNA) where: Base-Base interactions energy: -93.966 where: short stacking energy: -53.837 Base-Backbone interact. energy: 0.494 local terms energy: -83.712894 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -14.346 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: 137 Temperature: 1.250000 Total energy: -155.316412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.316412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.354854 (E_RNA) where: Base-Base interactions energy: -83.374 where: short stacking energy: -45.879 Base-Backbone interact. energy: 0.152 local terms energy: -72.132552 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -5.057 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -157.703905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.703905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.703905 (E_RNA) where: Base-Base interactions energy: -87.814 where: short stacking energy: -47.494 Base-Backbone interact. energy: -0.039 local terms energy: -69.851363 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -11.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -142.872512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.872512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.084038 (E_RNA) where: Base-Base interactions energy: -72.982 where: short stacking energy: -45.064 Base-Backbone interact. energy: -0.154 local terms energy: -69.947550 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -10.961 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -14.598 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -249.559371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.559371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.559371 (E_RNA) where: Base-Base interactions energy: -138.880 where: short stacking energy: -94.630 Base-Backbone interact. energy: 0.404 local terms energy: -111.083360 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -24.464 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: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -219.318286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.318286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.579860 (E_RNA) where: Base-Base interactions energy: -135.911 where: short stacking energy: -77.622 Base-Backbone interact. energy: -0.252 local terms energy: -83.417197 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -16.376 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -222.384668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.384668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.384668 (E_RNA) where: Base-Base interactions energy: -130.142 where: short stacking energy: -87.723 Base-Backbone interact. energy: -0.011 local terms energy: -92.231446 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -21.283 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: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -202.407983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.407983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.429506 (E_RNA) where: Base-Base interactions energy: -118.982 where: short stacking energy: -77.746 Base-Backbone interact. energy: 0.160 local terms energy: -83.607551 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -17.850 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -175.224090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.224090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.327404 (E_RNA) where: Base-Base interactions energy: -91.181 where: short stacking energy: -57.570 Base-Backbone interact. energy: -0.173 local terms energy: -83.974147 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -7.691 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -163.347472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.347472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.347472 (E_RNA) where: Base-Base interactions energy: -79.707 where: short stacking energy: -48.456 Base-Backbone interact. energy: -0.317 local terms energy: -83.322870 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -12.400 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: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -166.779760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.779760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.789352 (E_RNA) where: Base-Base interactions energy: -89.214 where: short stacking energy: -45.605 Base-Backbone interact. energy: -0.329 local terms energy: -77.247082 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -7.192 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -146.550956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.550956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.558514 (E_RNA) where: Base-Base interactions energy: -78.792 where: short stacking energy: -48.903 Base-Backbone interact. energy: 0.456 local terms energy: -68.221927 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -5.334 tors. eta vs tors. theta energy: -6.187 Dist. restrs. and SS energy: 0.008 (S_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: 138 Temperature: 1.300000 Total energy: -160.811301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.811301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.811301 (E_RNA) where: Base-Base interactions energy: -87.363 where: short stacking energy: -57.169 Base-Backbone interact. energy: -0.116 local terms energy: -73.332069 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -6.826 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: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -137.465689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.465689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.530156 (E_RNA) where: Base-Base interactions energy: -67.966 where: short stacking energy: -40.868 Base-Backbone interact. energy: -0.057 local terms energy: -69.506572 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -5.126 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -215.997172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.997172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.003502 (E_RNA) where: Base-Base interactions energy: -111.883 where: short stacking energy: -74.638 Base-Backbone interact. energy: -0.015 local terms energy: -104.105145 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -24.029 Dist. restrs. and SS energy: 0.006 (S_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: 139 Temperature: 0.950000 Total energy: -229.836250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.836250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.836250 (E_RNA) where: Base-Base interactions energy: -134.196 where: short stacking energy: -86.427 Base-Backbone interact. energy: 1.369 local terms energy: -97.008801 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -24.110 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: 139 Temperature: 1.000000 Total energy: -200.753394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.753394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.762124 (E_RNA) where: Base-Base interactions energy: -106.114 where: short stacking energy: -71.311 Base-Backbone interact. energy: 0.726 local terms energy: -95.374301 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 0.009 (S_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: 139 Temperature: 1.050000 Total energy: -207.036890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.036890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.348282 (E_RNA) where: Base-Base interactions energy: -117.918 where: short stacking energy: -69.261 Base-Backbone interact. energy: -0.150 local terms energy: -89.279624 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -15.337 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -165.423978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.423978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.536850 (E_RNA) where: Base-Base interactions energy: -80.827 where: short stacking energy: -49.982 Base-Backbone interact. energy: -0.170 local terms energy: -84.539930 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -10.499 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -186.276930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.276930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.276930 (E_RNA) where: Base-Base interactions energy: -98.586 where: short stacking energy: -65.180 Base-Backbone interact. energy: -0.080 local terms energy: -87.610157 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -10.047 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -19.895 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: 139 Temperature: 1.200000 Total energy: -184.673448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.673448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.785688 (E_RNA) where: Base-Base interactions energy: -98.063 where: short stacking energy: -55.194 Base-Backbone interact. energy: -0.013 local terms energy: -86.710416 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -19.551 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -144.555819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.555819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.555819 (E_RNA) where: Base-Base interactions energy: -76.617 where: short stacking energy: -40.549 Base-Backbone interact. energy: -0.220 local terms energy: -67.718603 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -136.666530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.666530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.716429 (E_RNA) where: Base-Base interactions energy: -70.311 where: short stacking energy: -47.329 Base-Backbone interact. energy: -0.181 local terms energy: -66.224190 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -9.382 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -146.055360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.055360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.072088 (E_RNA) where: Base-Base interactions energy: -67.451 where: short stacking energy: -35.454 Base-Backbone interact. energy: -0.138 local terms energy: -78.482954 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -5.670 Dist. restrs. and SS energy: 0.017 (S_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: 140 Temperature: 0.900000 Total energy: -225.611424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.611424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.615362 (E_RNA) where: Base-Base interactions energy: -129.549 where: short stacking energy: -77.758 Base-Backbone interact. energy: -0.032 local terms energy: -96.034126 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -19.284 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -241.889319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.889319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.889319 (E_RNA) where: Base-Base interactions energy: -135.978 where: short stacking energy: -92.167 Base-Backbone interact. energy: -0.012 local terms energy: -105.899346 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -213.476981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.476981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.481633 (E_RNA) where: Base-Base interactions energy: -127.150 where: short stacking energy: -81.760 Base-Backbone interact. energy: -0.087 local terms energy: -86.244415 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -25.755 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -184.896895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.896895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.933853 (E_RNA) where: Base-Base interactions energy: -98.607 where: short stacking energy: -65.213 Base-Backbone interact. energy: 0.416 local terms energy: -86.742491 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -17.941 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -173.977584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.977584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.017839 (E_RNA) where: Base-Base interactions energy: -91.347 where: short stacking energy: -58.294 Base-Backbone interact. energy: 0.529 local terms energy: -83.199095 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -15.904 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -175.455002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.455002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.616570 (E_RNA) where: Base-Base interactions energy: -95.419 where: short stacking energy: -54.496 Base-Backbone interact. energy: -0.082 local terms energy: -80.114791 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -7.669 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -168.633917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.633917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.813581 (E_RNA) where: Base-Base interactions energy: -89.005 where: short stacking energy: -58.250 Base-Backbone interact. energy: -0.285 local terms energy: -79.523776 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -15.113 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -144.107291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.107291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.157097 (E_RNA) where: Base-Base interactions energy: -71.568 where: short stacking energy: -41.415 Base-Backbone interact. energy: -0.079 local terms energy: -72.510333 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -6.956 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -142.589258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.589258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.793707 (E_RNA) where: Base-Base interactions energy: -63.194 where: short stacking energy: -33.605 Base-Backbone interact. energy: -0.337 local terms energy: -79.262476 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -8.754 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -138.845770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.845770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.880841 (E_RNA) where: Base-Base interactions energy: -63.434 where: short stacking energy: -36.770 Base-Backbone interact. energy: -0.022 local terms energy: -75.424598 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -1.181 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -239.565407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.565407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.570079 (E_RNA) where: Base-Base interactions energy: -127.523 where: short stacking energy: -84.255 Base-Backbone interact. energy: -0.344 local terms energy: -111.703948 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -250.334642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.334642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.372163 (E_RNA) where: Base-Base interactions energy: -137.019 where: short stacking energy: -89.485 Base-Backbone interact. energy: -0.061 local terms energy: -113.292548 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -226.767507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.767507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.951685 (E_RNA) where: Base-Base interactions energy: -121.211 where: short stacking energy: -79.758 Base-Backbone interact. energy: -0.020 local terms energy: -105.720168 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -197.367027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.367027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.440860 (E_RNA) where: Base-Base interactions energy: -99.843 where: short stacking energy: -64.593 Base-Backbone interact. energy: -0.035 local terms energy: -97.562450 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -18.625 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -183.218649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.218649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.378306 (E_RNA) where: Base-Base interactions energy: -101.342 where: short stacking energy: -65.025 Base-Backbone interact. energy: -0.086 local terms energy: -81.949973 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -14.725 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -173.787647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.787647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.787647 (E_RNA) where: Base-Base interactions energy: -93.693 where: short stacking energy: -54.843 Base-Backbone interact. energy: -0.036 local terms energy: -80.058762 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -5.324 tors. eta vs tors. theta energy: -11.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -162.478313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.478313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.509590 (E_RNA) where: Base-Base interactions energy: -94.161 where: short stacking energy: -53.714 Base-Backbone interact. energy: 0.237 local terms energy: -68.586136 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -6.510 Dist. restrs. and SS energy: 0.031 (S_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: 141 Temperature: 1.250000 Total energy: -141.233762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.233762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.233762 (E_RNA) where: Base-Base interactions energy: -76.882 where: short stacking energy: -42.106 Base-Backbone interact. energy: 4.501 local terms energy: -68.852882 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -2.184 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: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -141.056082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.056082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.101215 (E_RNA) where: Base-Base interactions energy: -72.365 where: short stacking energy: -40.069 Base-Backbone interact. energy: -0.270 local terms energy: -68.466245 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -1.569 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -137.307389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.307389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.307389 (E_RNA) where: Base-Base interactions energy: -70.925 where: short stacking energy: -40.666 Base-Backbone interact. energy: -0.114 local terms energy: -66.268560 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -3.228 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: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -243.149331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.149331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.149331 (E_RNA) where: Base-Base interactions energy: -142.381 where: short stacking energy: -94.380 Base-Backbone interact. energy: -0.066 local terms energy: -100.702323 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -24.942 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: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -224.666968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.666968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.666968 (E_RNA) where: Base-Base interactions energy: -128.055 where: short stacking energy: -83.711 Base-Backbone interact. energy: -0.074 local terms energy: -96.537970 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -233.869949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.869949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.952981 (E_RNA) where: Base-Base interactions energy: -129.507 where: short stacking energy: -83.225 Base-Backbone interact. energy: -0.164 local terms energy: -104.282476 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -26.492 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -200.433388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.433388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.433388 (E_RNA) where: Base-Base interactions energy: -97.668 where: short stacking energy: -67.844 Base-Backbone interact. energy: -0.151 local terms energy: -102.614746 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -20.766 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: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -196.422308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.422308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.440138 (E_RNA) where: Base-Base interactions energy: -103.150 where: short stacking energy: -64.094 Base-Backbone interact. energy: -0.163 local terms energy: -93.127185 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -23.978 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -163.161256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.161256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.161256 (E_RNA) where: Base-Base interactions energy: -77.853 where: short stacking energy: -53.078 Base-Backbone interact. energy: -0.046 local terms energy: -85.261812 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -7.899 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: 142 Temperature: 1.200000 Total energy: -161.905706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.905706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.978627 (E_RNA) where: Base-Base interactions energy: -84.239 where: short stacking energy: -54.767 Base-Backbone interact. energy: -0.111 local terms energy: -77.628245 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -9.534 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -151.726408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.726408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.758278 (E_RNA) where: Base-Base interactions energy: -78.647 where: short stacking energy: -46.014 Base-Backbone interact. energy: -0.254 local terms energy: -72.856751 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -6.340 tors. eta vs tors. theta energy: -8.693 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -152.671764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.671764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.748520 (E_RNA) where: Base-Base interactions energy: -77.053 where: short stacking energy: -47.665 Base-Backbone interact. energy: -0.411 local terms energy: -75.284539 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -12.028 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -10.693 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -136.046132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.046132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.046132 (E_RNA) where: Base-Base interactions energy: -68.547 where: short stacking energy: -42.652 Base-Backbone interact. energy: -0.234 local terms energy: -67.264919 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -1.875 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: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -247.273940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.273940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.320033 (E_RNA) where: Base-Base interactions energy: -142.482 where: short stacking energy: -98.743 Base-Backbone interact. energy: -0.004 local terms energy: -104.834122 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -214.740799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.740799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.899156 (E_RNA) where: Base-Base interactions energy: -124.452 where: short stacking energy: -80.865 Base-Backbone interact. energy: -0.050 local terms energy: -90.396699 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -210.014909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.014909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.113485 (E_RNA) where: Base-Base interactions energy: -115.514 where: short stacking energy: -70.898 Base-Backbone interact. energy: 0.883 local terms energy: -95.482580 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -19.264 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -205.102131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.102131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.191989 (E_RNA) where: Base-Base interactions energy: -118.194 where: short stacking energy: -75.394 Base-Backbone interact. energy: -0.146 local terms energy: -86.852160 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -193.236413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.236413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.246421 (E_RNA) where: Base-Base interactions energy: -110.159 where: short stacking energy: -66.020 Base-Backbone interact. energy: -0.092 local terms energy: -82.995459 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -12.082 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -167.296451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.296451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.355308 (E_RNA) where: Base-Base interactions energy: -88.665 where: short stacking energy: -60.216 Base-Backbone interact. energy: -0.006 local terms energy: -78.684169 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -10.225 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -155.893339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.893339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.936562 (E_RNA) where: Base-Base interactions energy: -79.748 where: short stacking energy: -53.336 Base-Backbone interact. energy: -0.535 local terms energy: -75.652855 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -6.693 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -161.506046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.506046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.520980 (E_RNA) where: Base-Base interactions energy: -93.554 where: short stacking energy: -54.639 Base-Backbone interact. energy: -0.108 local terms energy: -67.858969 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -1.069 tors. eta vs tors. theta energy: -8.199 Dist. restrs. and SS energy: 0.015 (S_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: 143 Temperature: 1.300000 Total energy: -155.304344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.304344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.304344 (E_RNA) where: Base-Base interactions energy: -75.277 where: short stacking energy: -42.841 Base-Backbone interact. energy: -0.279 local terms energy: -79.748600 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -7.519 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: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -134.886644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.886644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.937975 (E_RNA) where: Base-Base interactions energy: -71.244 where: short stacking energy: -45.117 Base-Backbone interact. energy: -0.217 local terms energy: -63.476941 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -3.752 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -236.400021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.400021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.400021 (E_RNA) where: Base-Base interactions energy: -130.697 where: short stacking energy: -86.141 Base-Backbone interact. energy: -0.113 local terms energy: -105.590739 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -25.320 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: 144 Temperature: 0.950000 Total energy: -210.625587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.625587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.689721 (E_RNA) where: Base-Base interactions energy: -110.227 where: short stacking energy: -66.789 Base-Backbone interact. energy: -0.285 local terms energy: -100.178295 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -17.405 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -206.874424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.874424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.932134 (E_RNA) where: Base-Base interactions energy: -114.945 where: short stacking energy: -76.731 Base-Backbone interact. energy: -0.112 local terms energy: -91.874318 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -17.760 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -193.704676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.704676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.704676 (E_RNA) where: Base-Base interactions energy: -106.766 where: short stacking energy: -65.798 Base-Backbone interact. energy: 0.280 local terms energy: -87.218701 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -15.994 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: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -180.075405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.075405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.166391 (E_RNA) where: Base-Base interactions energy: -106.053 where: short stacking energy: -73.458 Base-Backbone interact. energy: -0.607 local terms energy: -73.505750 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -14.430 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -177.562237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.562237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.663820 (E_RNA) where: Base-Base interactions energy: -93.784 where: short stacking energy: -66.950 Base-Backbone interact. energy: -0.236 local terms energy: -83.643269 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -15.679 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -167.257555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.257555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.306423 (E_RNA) where: Base-Base interactions energy: -88.331 where: short stacking energy: -51.260 Base-Backbone interact. energy: 0.095 local terms energy: -79.070751 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -10.464 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -160.502753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.502753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.502753 (E_RNA) where: Base-Base interactions energy: -79.322 where: short stacking energy: -46.367 Base-Backbone interact. energy: -1.105 local terms energy: -80.075554 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -9.448 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -144.273263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.273263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.350596 (E_RNA) where: Base-Base interactions energy: -74.870 where: short stacking energy: -43.303 Base-Backbone interact. energy: -0.313 local terms energy: -69.167922 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -1.008 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -131.672062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.672062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.704843 (E_RNA) where: Base-Base interactions energy: -70.375 where: short stacking energy: -44.283 Base-Backbone interact. energy: -0.214 local terms energy: -61.115891 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -7.449 Dist. restrs. and SS energy: 0.033 (S_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: 145 Temperature: 0.900000 Total energy: -226.411162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.411162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.411162 (E_RNA) where: Base-Base interactions energy: -123.621 where: short stacking energy: -81.774 Base-Backbone interact. energy: -0.100 local terms energy: -102.690200 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -23.409 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: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -209.536986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.536986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.677887 (E_RNA) where: Base-Base interactions energy: -114.862 where: short stacking energy: -74.807 Base-Backbone interact. energy: -0.171 local terms energy: -94.644969 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -213.966368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.966368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.969304 (E_RNA) where: Base-Base interactions energy: -115.057 where: short stacking energy: -71.814 Base-Backbone interact. energy: -0.003 local terms energy: -98.909247 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -24.060 Dist. restrs. and SS energy: 0.003 (S_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: 145 Temperature: 1.050000 Total energy: -203.662093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.662093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.731854 (E_RNA) where: Base-Base interactions energy: -116.300 where: short stacking energy: -68.515 Base-Backbone interact. energy: -0.063 local terms energy: -87.367979 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -15.146 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -184.073095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.073095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.073095 (E_RNA) where: Base-Base interactions energy: -104.151 where: short stacking energy: -56.999 Base-Backbone interact. energy: -0.140 local terms energy: -79.781679 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -10.724 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: 145 Temperature: 1.150000 Total energy: -170.740416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.740416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.740416 (E_RNA) where: Base-Base interactions energy: -94.808 where: short stacking energy: -60.327 Base-Backbone interact. energy: 0.155 local terms energy: -76.087419 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -6.980 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: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -158.109519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.109519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.109519 (E_RNA) where: Base-Base interactions energy: -83.982 where: short stacking energy: -48.901 Base-Backbone interact. energy: 0.898 local terms energy: -75.025479 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -4.815 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: 145 Temperature: 1.250000 Total energy: -151.239869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.239869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.621781 (E_RNA) where: Base-Base interactions energy: -75.221 where: short stacking energy: -41.542 Base-Backbone interact. energy: -0.536 local terms energy: -75.864601 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -5.098 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -148.880400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.880400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.880400 (E_RNA) where: Base-Base interactions energy: -78.415 where: short stacking energy: -46.974 Base-Backbone interact. energy: 0.319 local terms energy: -70.784686 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -6.931 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: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -133.723535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.723535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.724165 (E_RNA) where: Base-Base interactions energy: -66.430 where: short stacking energy: -40.021 Base-Backbone interact. energy: 1.038 local terms energy: -68.332287 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -12.060 flat angles P-C4'-P energy: -6.957 tors. eta vs tors. theta energy: -10.597 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -226.541000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.541000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.541000 (E_RNA) where: Base-Base interactions energy: -122.083 where: short stacking energy: -80.490 Base-Backbone interact. energy: -0.086 local terms energy: -104.371979 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -24.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -208.792726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.792726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.973672 (E_RNA) where: Base-Base interactions energy: -113.467 where: short stacking energy: -75.063 Base-Backbone interact. energy: -0.096 local terms energy: -95.410579 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -23.825 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -196.566331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.566331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.566331 (E_RNA) where: Base-Base interactions energy: -108.323 where: short stacking energy: -58.935 Base-Backbone interact. energy: -0.440 local terms energy: -87.803497 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -12.137 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: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -195.257256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.257256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.312146 (E_RNA) where: Base-Base interactions energy: -107.768 where: short stacking energy: -65.638 Base-Backbone interact. energy: -0.102 local terms energy: -87.441975 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -13.030 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -191.342258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.342258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.342258 (E_RNA) where: Base-Base interactions energy: -108.101 where: short stacking energy: -64.564 Base-Backbone interact. energy: -0.159 local terms energy: -83.082009 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -18.874 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: 146 Temperature: 1.150000 Total energy: -174.507206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.507206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.507206 (E_RNA) where: Base-Base interactions energy: -104.729 where: short stacking energy: -73.424 Base-Backbone interact. energy: -0.247 local terms energy: -69.531806 where: bonds (distance) C4'-P energy: -7.864 bonds (distance) P-C4' energy: -11.523 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -22.778 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: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -189.839314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.839314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.879637 (E_RNA) where: Base-Base interactions energy: -102.803 where: short stacking energy: -64.956 Base-Backbone interact. energy: -0.194 local terms energy: -86.882581 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -13.125 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -146.048660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.048660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.077319 (E_RNA) where: Base-Base interactions energy: -71.946 where: short stacking energy: -36.785 Base-Backbone interact. energy: -0.219 local terms energy: -73.912036 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -7.827 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -141.912829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.912829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.932900 (E_RNA) where: Base-Base interactions energy: -72.293 where: short stacking energy: -34.918 Base-Backbone interact. energy: -1.063 local terms energy: -68.577277 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -0.411 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -135.858037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.858037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.100952 (E_RNA) where: Base-Base interactions energy: -75.922 where: short stacking energy: -38.545 Base-Backbone interact. energy: 0.559 local terms energy: -60.738207 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: -4.597 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -217.952032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.952032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.952032 (E_RNA) where: Base-Base interactions energy: -124.510 where: short stacking energy: -84.064 Base-Backbone interact. energy: -0.007 local terms energy: -93.434848 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -21.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -216.700621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.700621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.700621 (E_RNA) where: Base-Base interactions energy: -121.200 where: short stacking energy: -75.604 Base-Backbone interact. energy: -0.095 local terms energy: -95.406085 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -18.475 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: 147 Temperature: 1.000000 Total energy: -215.365211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.365211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.365211 (E_RNA) where: Base-Base interactions energy: -123.029 where: short stacking energy: -83.072 Base-Backbone interact. energy: -0.145 local terms energy: -92.191552 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -24.241 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: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -199.547143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.547143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.547143 (E_RNA) where: Base-Base interactions energy: -106.656 where: short stacking energy: -67.145 Base-Backbone interact. energy: -0.102 local terms energy: -92.789434 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -17.010 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: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -181.808303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.808303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.808303 (E_RNA) where: Base-Base interactions energy: -88.758 where: short stacking energy: -63.851 Base-Backbone interact. energy: -0.213 local terms energy: -92.837557 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -14.539 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: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -189.685983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.685983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.758000 (E_RNA) where: Base-Base interactions energy: -97.282 where: short stacking energy: -59.868 Base-Backbone interact. energy: -0.326 local terms energy: -92.149984 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -18.763 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -163.303579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.303579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.303579 (E_RNA) where: Base-Base interactions energy: -83.255 where: short stacking energy: -53.546 Base-Backbone interact. energy: -0.439 local terms energy: -79.609211 where: bonds (distance) C4'-P energy: -9.566 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -17.208 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: 147 Temperature: 1.250000 Total energy: -158.216835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.216835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.312934 (E_RNA) where: Base-Base interactions energy: -82.390 where: short stacking energy: -49.171 Base-Backbone interact. energy: 1.132 local terms energy: -77.054875 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -8.023 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -151.626149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.626149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.637571 (E_RNA) where: Base-Base interactions energy: -71.807 where: short stacking energy: -46.046 Base-Backbone interact. energy: -0.290 local terms energy: -79.539930 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -12.388 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -157.373177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.373177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.400202 (E_RNA) where: Base-Base interactions energy: -75.566 where: short stacking energy: -50.026 Base-Backbone interact. energy: -0.205 local terms energy: -81.629063 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -7.199 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -242.426394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.426394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.503859 (E_RNA) where: Base-Base interactions energy: -133.662 where: short stacking energy: -95.326 Base-Backbone interact. energy: -0.005 local terms energy: -108.836955 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -223.787743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.787743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.820295 (E_RNA) where: Base-Base interactions energy: -121.881 where: short stacking energy: -80.014 Base-Backbone interact. energy: -0.016 local terms energy: -101.922419 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -206.543450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.543450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.035445 (E_RNA) where: Base-Base interactions energy: -119.682 where: short stacking energy: -76.574 Base-Backbone interact. energy: 1.326 local terms energy: -88.678950 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -224.115116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.115116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.115116 (E_RNA) where: Base-Base interactions energy: -123.825 where: short stacking energy: -81.488 Base-Backbone interact. energy: -0.017 local terms energy: -100.272310 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -25.643 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: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -178.429554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.429554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.429554 (E_RNA) where: Base-Base interactions energy: -89.025 where: short stacking energy: -57.576 Base-Backbone interact. energy: -0.283 local terms energy: -89.121803 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -13.707 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -153.464431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.464431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.464431 (E_RNA) where: Base-Base interactions energy: -73.094 where: short stacking energy: -43.771 Base-Backbone interact. energy: -0.493 local terms energy: -79.877732 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -3.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -156.985198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.985198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.990591 (E_RNA) where: Base-Base interactions energy: -82.477 where: short stacking energy: -43.482 Base-Backbone interact. energy: 1.086 local terms energy: -75.599670 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -4.585 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -170.381521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.381521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.381521 (E_RNA) where: Base-Base interactions energy: -96.520 where: short stacking energy: -60.452 Base-Backbone interact. energy: -0.164 local terms energy: -73.697529 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -9.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -155.426644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.426644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.464090 (E_RNA) where: Base-Base interactions energy: -91.278 where: short stacking energy: -46.360 Base-Backbone interact. energy: 1.843 local terms energy: -66.029925 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -1.315 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -127.627870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.627870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.627870 (E_RNA) where: Base-Base interactions energy: -67.206 where: short stacking energy: -33.143 Base-Backbone interact. energy: -0.389 local terms energy: -60.032517 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -11.703 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -1.569 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: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -243.537289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.537289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.604996 (E_RNA) where: Base-Base interactions energy: -140.659 where: short stacking energy: -95.506 Base-Backbone interact. energy: -0.013 local terms energy: -102.932470 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -28.263 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -221.609005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.609005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.636455 (E_RNA) where: Base-Base interactions energy: -130.883 where: short stacking energy: -84.786 Base-Backbone interact. energy: -0.039 local terms energy: -90.714494 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -21.074 Dist. restrs. and SS energy: 0.027 (S_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: 149 Temperature: 1.000000 Total energy: -213.916995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.916995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.929001 (E_RNA) where: Base-Base interactions energy: -117.424 where: short stacking energy: -74.314 Base-Backbone interact. energy: -0.014 local terms energy: -96.491011 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -19.426 Dist. restrs. and SS energy: 0.012 (S_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: 149 Temperature: 1.050000 Total energy: -202.642529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.642529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.642529 (E_RNA) where: Base-Base interactions energy: -114.878 where: short stacking energy: -74.255 Base-Backbone interact. energy: -0.087 local terms energy: -87.678004 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -18.422 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: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -181.066499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.066499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.068205 (E_RNA) where: Base-Base interactions energy: -94.774 where: short stacking energy: -57.444 Base-Backbone interact. energy: -0.420 local terms energy: -85.874105 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -14.896 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -159.245476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.245476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.305185 (E_RNA) where: Base-Base interactions energy: -78.001 where: short stacking energy: -46.541 Base-Backbone interact. energy: 0.749 local terms energy: -82.053602 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -7.705 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -156.308863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.308863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.308863 (E_RNA) where: Base-Base interactions energy: -74.885 where: short stacking energy: -46.799 Base-Backbone interact. energy: -0.196 local terms energy: -81.228533 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -15.329 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: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -148.382073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.382073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.416042 (E_RNA) where: Base-Base interactions energy: -65.139 where: short stacking energy: -46.858 Base-Backbone interact. energy: -0.111 local terms energy: -83.165397 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -6.993 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -143.562042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.562042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.658793 (E_RNA) where: Base-Base interactions energy: -71.275 where: short stacking energy: -39.833 Base-Backbone interact. energy: -0.379 local terms energy: -72.004372 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -8.245 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -134.892367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.892367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.892367 (E_RNA) where: Base-Base interactions energy: -59.795 where: short stacking energy: -32.742 Base-Backbone interact. energy: -0.180 local terms energy: -74.917258 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -1.470 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: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -223.702374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.702374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.711166 (E_RNA) where: Base-Base interactions energy: -124.830 where: short stacking energy: -75.693 Base-Backbone interact. energy: -0.195 local terms energy: -98.686792 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -212.354150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.354150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.359904 (E_RNA) where: Base-Base interactions energy: -120.394 where: short stacking energy: -85.157 Base-Backbone interact. energy: -0.104 local terms energy: -91.862427 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -206.732680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.732680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.732680 (E_RNA) where: Base-Base interactions energy: -120.104 where: short stacking energy: -80.234 Base-Backbone interact. energy: -0.259 local terms energy: -86.369360 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -16.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -207.928713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.928713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.059071 (E_RNA) where: Base-Base interactions energy: -122.427 where: short stacking energy: -77.464 Base-Backbone interact. energy: -0.004 local terms energy: -85.628190 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -19.805 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -184.803324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.803324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.803324 (E_RNA) where: Base-Base interactions energy: -95.813 where: short stacking energy: -64.136 Base-Backbone interact. energy: -0.202 local terms energy: -88.788188 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -18.800 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: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -175.274277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.274277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.949940 (E_RNA) where: Base-Base interactions energy: -84.902 where: short stacking energy: -57.130 Base-Backbone interact. energy: -0.104 local terms energy: -90.943790 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -155.810298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.810298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.810298 (E_RNA) where: Base-Base interactions energy: -84.844 where: short stacking energy: -52.645 Base-Backbone interact. energy: -0.172 local terms energy: -70.794281 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -5.361 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: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -157.517424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.517424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.517424 (E_RNA) where: Base-Base interactions energy: -91.663 where: short stacking energy: -49.224 Base-Backbone interact. energy: -0.205 local terms energy: -65.648853 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -10.854 flat angles C4'-P-C4' energy: -11.968 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -9.043 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: 150 Temperature: 1.300000 Total energy: -134.352328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.352328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.356065 (E_RNA) where: Base-Base interactions energy: -72.102 where: short stacking energy: -39.509 Base-Backbone interact. energy: -0.129 local terms energy: -62.124828 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -2.905 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -148.279916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.279916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.327651 (E_RNA) where: Base-Base interactions energy: -79.155 where: short stacking energy: -35.509 Base-Backbone interact. energy: -0.199 local terms energy: -68.973040 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -9.197 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -235.269872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.269872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.295350 (E_RNA) where: Base-Base interactions energy: -132.953 where: short stacking energy: -89.427 Base-Backbone interact. energy: 0.770 local terms energy: -103.112829 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -207.601674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.601674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.601674 (E_RNA) where: Base-Base interactions energy: -119.739 where: short stacking energy: -74.077 Base-Backbone interact. energy: -0.125 local terms energy: -87.737090 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -15.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -210.503564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.503564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.551903 (E_RNA) where: Base-Base interactions energy: -120.858 where: short stacking energy: -70.850 Base-Backbone interact. energy: 0.776 local terms energy: -90.470196 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -13.915 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -195.787724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.787724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.787724 (E_RNA) where: Base-Base interactions energy: -101.639 where: short stacking energy: -75.437 Base-Backbone interact. energy: -0.040 local terms energy: -94.108648 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -18.688 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -178.588760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.588760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.603359 (E_RNA) where: Base-Base interactions energy: -94.100 where: short stacking energy: -65.810 Base-Backbone interact. energy: -0.119 local terms energy: -84.384920 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -12.799 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -195.015957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.015957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.050848 (E_RNA) where: Base-Base interactions energy: -110.688 where: short stacking energy: -81.654 Base-Backbone interact. energy: -0.066 local terms energy: -84.296961 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -149.840095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.840095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.861146 (E_RNA) where: Base-Base interactions energy: -80.304 where: short stacking energy: -50.528 Base-Backbone interact. energy: 0.776 local terms energy: -70.332973 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -10.829 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -164.259002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.259002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.259482 (E_RNA) where: Base-Base interactions energy: -88.704 where: short stacking energy: -60.109 Base-Backbone interact. energy: -0.017 local terms energy: -75.538372 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -18.394 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: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -132.675361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.675361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.759005 (E_RNA) where: Base-Base interactions energy: -67.789 where: short stacking energy: -35.980 Base-Backbone interact. energy: 0.179 local terms energy: -65.148793 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -0.284 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -128.240927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.240927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.240927 (E_RNA) where: Base-Base interactions energy: -64.698 where: short stacking energy: -31.863 Base-Backbone interact. energy: 0.125 local terms energy: -63.667187 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -3.182 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: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -224.040594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.040594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.040594 (E_RNA) where: Base-Base interactions energy: -127.425 where: short stacking energy: -83.649 Base-Backbone interact. energy: -0.063 local terms energy: -96.553073 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -18.406 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: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -216.017985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.017985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.017985 (E_RNA) where: Base-Base interactions energy: -118.853 where: short stacking energy: -80.548 Base-Backbone interact. energy: -0.092 local terms energy: -97.073208 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -20.795 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: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -214.367361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.367361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.607480 (E_RNA) where: Base-Base interactions energy: -120.078 where: short stacking energy: -75.148 Base-Backbone interact. energy: -0.112 local terms energy: -94.417835 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -17.644 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -193.579884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.579884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.579884 (E_RNA) where: Base-Base interactions energy: -107.250 where: short stacking energy: -66.021 Base-Backbone interact. energy: -0.094 local terms energy: -86.235757 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -15.569 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: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -182.391828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.391828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.450195 (E_RNA) where: Base-Base interactions energy: -95.932 where: short stacking energy: -69.236 Base-Backbone interact. energy: -0.124 local terms energy: -86.394673 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -174.269517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.269517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.535206 (E_RNA) where: Base-Base interactions energy: -92.875 where: short stacking energy: -63.268 Base-Backbone interact. energy: -0.211 local terms energy: -81.449070 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -17.680 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -149.992003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.992003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.002074 (E_RNA) where: Base-Base interactions energy: -76.137 where: short stacking energy: -51.091 Base-Backbone interact. energy: -0.150 local terms energy: -73.714971 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -8.026 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -154.222659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.222659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.471985 (E_RNA) where: Base-Base interactions energy: -76.682 where: short stacking energy: -49.808 Base-Backbone interact. energy: -0.103 local terms energy: -77.686833 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -11.404 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -145.148249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.148249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.148249 (E_RNA) where: Base-Base interactions energy: -76.290 where: short stacking energy: -35.829 Base-Backbone interact. energy: -0.466 local terms energy: -68.391651 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -3.224 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: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -153.393955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.393955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.397963 (E_RNA) where: Base-Base interactions energy: -74.428 where: short stacking energy: -48.990 Base-Backbone interact. energy: 1.569 local terms energy: -80.538704 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -9.699 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -229.879040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.879040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.879040 (E_RNA) where: Base-Base interactions energy: -129.723 where: short stacking energy: -85.833 Base-Backbone interact. energy: 1.272 local terms energy: -101.428061 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -24.422 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: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -214.452495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.452495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.452495 (E_RNA) where: Base-Base interactions energy: -109.862 where: short stacking energy: -73.376 Base-Backbone interact. energy: -0.123 local terms energy: -104.467272 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -22.059 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: 153 Temperature: 1.000000 Total energy: -206.871331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.871331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.881661 (E_RNA) where: Base-Base interactions energy: -117.478 where: short stacking energy: -75.229 Base-Backbone interact. energy: -0.119 local terms energy: -89.284993 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -20.882 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -203.693510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.693510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.748978 (E_RNA) where: Base-Base interactions energy: -113.396 where: short stacking energy: -70.021 Base-Backbone interact. energy: -0.094 local terms energy: -90.258863 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -15.913 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -176.037532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.037532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.039576 (E_RNA) where: Base-Base interactions energy: -91.909 where: short stacking energy: -58.181 Base-Backbone interact. energy: -0.221 local terms energy: -83.909732 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -13.877 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -187.054446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.054446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.089513 (E_RNA) where: Base-Base interactions energy: -103.765 where: short stacking energy: -70.491 Base-Backbone interact. energy: 2.686 local terms energy: -86.010673 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -20.635 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -177.140852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.140852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.156282 (E_RNA) where: Base-Base interactions energy: -95.655 where: short stacking energy: -55.727 Base-Backbone interact. energy: -0.158 local terms energy: -81.343088 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -12.137 Dist. restrs. and SS energy: 0.015 (S_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: 153 Temperature: 1.250000 Total energy: -146.515125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.515125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.515125 (E_RNA) where: Base-Base interactions energy: -73.984 where: short stacking energy: -39.292 Base-Backbone interact. energy: 2.273 local terms energy: -74.804736 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -0.719 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: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -129.351394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.351394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.351394 (E_RNA) where: Base-Base interactions energy: -70.946 where: short stacking energy: -37.102 Base-Backbone interact. energy: -0.142 local terms energy: -58.262677 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -9.653 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -5.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -147.543875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.543875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.578815 (E_RNA) where: Base-Base interactions energy: -84.126 where: short stacking energy: -41.376 Base-Backbone interact. energy: 0.886 local terms energy: -64.338607 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -6.147 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -233.998236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.998236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.998236 (E_RNA) where: Base-Base interactions energy: -134.332 where: short stacking energy: -89.281 Base-Backbone interact. energy: 0.365 local terms energy: -100.030699 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -22.391 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: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -220.166617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.166617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.166617 (E_RNA) where: Base-Base interactions energy: -121.643 where: short stacking energy: -74.872 Base-Backbone interact. energy: -0.055 local terms energy: -98.468885 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -22.205 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: 154 Temperature: 1.000000 Total energy: -206.204418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.204418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.227362 (E_RNA) where: Base-Base interactions energy: -105.312 where: short stacking energy: -64.730 Base-Backbone interact. energy: -0.023 local terms energy: -100.891945 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -202.315117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.315117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.315117 (E_RNA) where: Base-Base interactions energy: -109.852 where: short stacking energy: -65.521 Base-Backbone interact. energy: -0.056 local terms energy: -92.406818 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -20.766 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: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -205.913676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.913676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.913676 (E_RNA) where: Base-Base interactions energy: -116.730 where: short stacking energy: -72.389 Base-Backbone interact. energy: -0.020 local terms energy: -89.164175 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -20.366 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: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -193.727358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.727358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.912170 (E_RNA) where: Base-Base interactions energy: -107.384 where: short stacking energy: -66.701 Base-Backbone interact. energy: -0.102 local terms energy: -86.426009 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -17.189 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -169.367206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.367206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.377809 (E_RNA) where: Base-Base interactions energy: -88.292 where: short stacking energy: -52.889 Base-Backbone interact. energy: 0.312 local terms energy: -81.397654 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -8.448 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -152.122743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.122743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.176593 (E_RNA) where: Base-Base interactions energy: -73.486 where: short stacking energy: -46.582 Base-Backbone interact. energy: -0.506 local terms energy: -78.184636 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -10.073 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -141.154992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.154992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.154992 (E_RNA) where: Base-Base interactions energy: -65.535 where: short stacking energy: -36.788 Base-Backbone interact. energy: -0.282 local terms energy: -75.337531 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -4.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -148.367685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.367685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.383003 (E_RNA) where: Base-Base interactions energy: -83.520 where: short stacking energy: -52.937 Base-Backbone interact. energy: -0.491 local terms energy: -64.372330 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -3.764 tors. eta vs tors. theta energy: -10.751 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -230.596441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.596441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.596441 (E_RNA) where: Base-Base interactions energy: -124.360 where: short stacking energy: -80.872 Base-Backbone interact. energy: -0.969 local terms energy: -105.267285 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -24.425 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: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -217.964114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.964114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.022597 (E_RNA) where: Base-Base interactions energy: -120.222 where: short stacking energy: -76.029 Base-Backbone interact. energy: -0.247 local terms energy: -97.552750 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -17.441 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -215.982420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.982420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.012635 (E_RNA) where: Base-Base interactions energy: -115.646 where: short stacking energy: -71.675 Base-Backbone interact. energy: 0.054 local terms energy: -100.420620 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -197.489134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.489134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.511312 (E_RNA) where: Base-Base interactions energy: -101.979 where: short stacking energy: -65.712 Base-Backbone interact. energy: -0.014 local terms energy: -95.518418 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -19.702 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -207.492178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.492178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.492525 (E_RNA) where: Base-Base interactions energy: -109.280 where: short stacking energy: -62.280 Base-Backbone interact. energy: -0.034 local terms energy: -98.178172 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -19.666 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: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -188.334434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.334434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.592191 (E_RNA) where: Base-Base interactions energy: -98.968 where: short stacking energy: -65.299 Base-Backbone interact. energy: 0.830 local terms energy: -90.454528 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -15.557 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -166.291828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.291828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.291828 (E_RNA) where: Base-Base interactions energy: -86.345 where: short stacking energy: -60.321 Base-Backbone interact. energy: -0.895 local terms energy: -79.052066 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -9.948 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -144.961265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.961265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.973551 (E_RNA) where: Base-Base interactions energy: -73.348 where: short stacking energy: -44.421 Base-Backbone interact. energy: -0.105 local terms energy: -71.520354 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -4.734 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -151.796178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.796178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.054887 (E_RNA) where: Base-Base interactions energy: -87.101 where: short stacking energy: -43.227 Base-Backbone interact. energy: -0.303 local terms energy: -64.651067 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -11.450 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -8.421 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -156.312953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.312953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.333683 (E_RNA) where: Base-Base interactions energy: -90.847 where: short stacking energy: -46.932 Base-Backbone interact. energy: -0.158 local terms energy: -65.328622 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -11.568 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -8.142 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -221.714037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.714037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.714813 (E_RNA) where: Base-Base interactions energy: -122.017 where: short stacking energy: -80.520 Base-Backbone interact. energy: -0.357 local terms energy: -99.341028 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 0.001 (S_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: 156 Temperature: 0.950000 Total energy: -209.396447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.396447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.400503 (E_RNA) where: Base-Base interactions energy: -114.292 where: short stacking energy: -72.817 Base-Backbone interact. energy: -0.084 local terms energy: -95.023782 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -16.009 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -221.967050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.967050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.967050 (E_RNA) where: Base-Base interactions energy: -122.572 where: short stacking energy: -85.337 Base-Backbone interact. energy: -0.012 local terms energy: -99.382536 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -21.258 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: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -210.056437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.056437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.115176 (E_RNA) where: Base-Base interactions energy: -119.877 where: short stacking energy: -74.953 Base-Backbone interact. energy: -0.083 local terms energy: -90.155240 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -22.674 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -184.703679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.703679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.703679 (E_RNA) where: Base-Base interactions energy: -104.889 where: short stacking energy: -57.454 Base-Backbone interact. energy: -0.700 local terms energy: -79.114221 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -14.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -172.450833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.450833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.544373 (E_RNA) where: Base-Base interactions energy: -99.077 where: short stacking energy: -58.106 Base-Backbone interact. energy: -0.123 local terms energy: -73.344251 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -183.781383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.781383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.781383 (E_RNA) where: Base-Base interactions energy: -102.613 where: short stacking energy: -67.150 Base-Backbone interact. energy: 0.636 local terms energy: -81.804472 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -9.335 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: 156 Temperature: 1.250000 Total energy: -149.966545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.966545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.004065 (E_RNA) where: Base-Base interactions energy: -73.371 where: short stacking energy: -34.600 Base-Backbone interact. energy: -0.526 local terms energy: -76.106781 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -12.424 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -11.040 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -152.123480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.123480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.261684 (E_RNA) where: Base-Base interactions energy: -80.595 where: short stacking energy: -51.626 Base-Backbone interact. energy: -0.168 local terms energy: -71.498133 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -11.428 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -132.246600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.246600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.315686 (E_RNA) where: Base-Base interactions energy: -73.643 where: short stacking energy: -40.919 Base-Backbone interact. energy: 0.098 local terms energy: -58.770244 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: 1.793 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -230.038870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.038870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.038870 (E_RNA) where: Base-Base interactions energy: -125.593 where: short stacking energy: -84.524 Base-Backbone interact. energy: -0.119 local terms energy: -104.326407 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -24.826 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -232.182493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.182493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.289769 (E_RNA) where: Base-Base interactions energy: -127.254 where: short stacking energy: -86.176 Base-Backbone interact. energy: -0.177 local terms energy: -104.858718 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -211.342498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.342498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.472268 (E_RNA) where: Base-Base interactions energy: -100.613 where: short stacking energy: -69.593 Base-Backbone interact. energy: 0.658 local terms energy: -111.517663 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -186.637569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.637569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.675712 (E_RNA) where: Base-Base interactions energy: -91.322 where: short stacking energy: -65.407 Base-Backbone interact. energy: 0.706 local terms energy: -96.059423 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -179.806691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.806691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.806691 (E_RNA) where: Base-Base interactions energy: -97.829 where: short stacking energy: -49.904 Base-Backbone interact. energy: -0.315 local terms energy: -81.663098 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -8.893 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: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -190.988781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.988781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.988781 (E_RNA) where: Base-Base interactions energy: -103.687 where: short stacking energy: -55.524 Base-Backbone interact. energy: 1.319 local terms energy: -88.621319 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -13.903 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: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -177.947078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.947078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.995554 (E_RNA) where: Base-Base interactions energy: -88.726 where: short stacking energy: -57.693 Base-Backbone interact. energy: -0.188 local terms energy: -89.082074 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -17.630 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -168.489877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.489877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.568380 (E_RNA) where: Base-Base interactions energy: -91.810 where: short stacking energy: -53.075 Base-Backbone interact. energy: -0.700 local terms energy: -76.057687 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -7.086 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -130.559177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.559177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.559177 (E_RNA) where: Base-Base interactions energy: -65.393 where: short stacking energy: -39.912 Base-Backbone interact. energy: -0.131 local terms energy: -65.034607 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -0.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -126.663019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.663019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.724447 (E_RNA) where: Base-Base interactions energy: -64.807 where: short stacking energy: -34.588 Base-Backbone interact. energy: 0.617 local terms energy: -62.533703 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -11.167 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -3.078 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -232.355194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.355194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.471413 (E_RNA) where: Base-Base interactions energy: -134.661 where: short stacking energy: -91.272 Base-Backbone interact. energy: -0.074 local terms energy: -97.736364 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -22.542 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -218.623328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.623328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.714398 (E_RNA) where: Base-Base interactions energy: -114.953 where: short stacking energy: -67.805 Base-Backbone interact. energy: -0.125 local terms energy: -103.636243 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -20.698 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -211.555104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.555104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.565685 (E_RNA) where: Base-Base interactions energy: -115.910 where: short stacking energy: -75.401 Base-Backbone interact. energy: -0.753 local terms energy: -94.902728 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -17.481 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -182.488035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.488035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.503107 (E_RNA) where: Base-Base interactions energy: -89.129 where: short stacking energy: -61.321 Base-Backbone interact. energy: -0.267 local terms energy: -93.107835 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -12.588 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -192.428338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.428338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.435345 (E_RNA) where: Base-Base interactions energy: -105.307 where: short stacking energy: -72.050 Base-Backbone interact. energy: -0.511 local terms energy: -86.617966 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -19.880 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -194.781762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.781762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.781762 (E_RNA) where: Base-Base interactions energy: -110.908 where: short stacking energy: -69.630 Base-Backbone interact. energy: -0.044 local terms energy: -83.830159 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -12.075 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -20.987 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: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -175.300316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.300316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.305924 (E_RNA) where: Base-Base interactions energy: -97.753 where: short stacking energy: -58.627 Base-Backbone interact. energy: -0.233 local terms energy: -77.320259 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -15.225 Dist. restrs. and SS energy: 0.006 (S_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: 158 Temperature: 1.250000 Total energy: -143.808296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.808296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.808296 (E_RNA) where: Base-Base interactions energy: -71.121 where: short stacking energy: -42.253 Base-Backbone interact. energy: -0.087 local terms energy: -72.600270 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -9.100 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: 158 Temperature: 1.300000 Total energy: -138.254669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.254669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.254669 (E_RNA) where: Base-Base interactions energy: -67.151 where: short stacking energy: -43.402 Base-Backbone interact. energy: -0.082 local terms energy: -71.021608 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -8.647 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: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -155.655866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.655866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.732297 (E_RNA) where: Base-Base interactions energy: -79.600 where: short stacking energy: -47.656 Base-Backbone interact. energy: -0.261 local terms energy: -75.870932 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -10.247 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -230.348692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.348692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.409823 (E_RNA) where: Base-Base interactions energy: -131.411 where: short stacking energy: -85.220 Base-Backbone interact. energy: -0.061 local terms energy: -98.938238 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -17.337 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -207.895285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.895285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.895285 (E_RNA) where: Base-Base interactions energy: -121.300 where: short stacking energy: -70.826 Base-Backbone interact. energy: -0.016 local terms energy: -86.579181 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -15.928 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: 159 Temperature: 1.000000 Total energy: -192.531632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.531632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.709590 (E_RNA) where: Base-Base interactions energy: -109.346 where: short stacking energy: -59.051 Base-Backbone interact. energy: -0.373 local terms energy: -82.990712 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -2.952 tors. eta vs tors. theta energy: -12.667 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -204.471310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.471310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.496028 (E_RNA) where: Base-Base interactions energy: -107.512 where: short stacking energy: -73.814 Base-Backbone interact. energy: -0.370 local terms energy: -96.614838 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -195.560084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.560084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.670791 (E_RNA) where: Base-Base interactions energy: -107.333 where: short stacking energy: -71.413 Base-Backbone interact. energy: -0.237 local terms energy: -88.100338 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -19.468 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -187.556489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.556489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.572008 (E_RNA) where: Base-Base interactions energy: -106.978 where: short stacking energy: -73.310 Base-Backbone interact. energy: 1.170 local terms energy: -81.764160 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -21.187 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. 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: -168.192310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.192310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.396971 (E_RNA) where: Base-Base interactions energy: -95.012 where: short stacking energy: -50.795 Base-Backbone interact. energy: -0.206 local terms energy: -73.178411 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -7.877 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -153.846965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.846965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.870204 (E_RNA) where: Base-Base interactions energy: -75.699 where: short stacking energy: -36.837 Base-Backbone interact. energy: -0.352 local terms energy: -77.819102 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -5.515 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -149.200937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.200937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.200937 (E_RNA) where: Base-Base interactions energy: -77.128 where: short stacking energy: -46.068 Base-Backbone interact. energy: -0.942 local terms energy: -71.131115 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -145.066487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.066487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.072954 (E_RNA) where: Base-Base interactions energy: -71.293 where: short stacking energy: -43.804 Base-Backbone interact. energy: -0.111 local terms energy: -73.668957 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -10.449 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -222.393538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.393538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.393538 (E_RNA) where: Base-Base interactions energy: -132.136 where: short stacking energy: -86.244 Base-Backbone interact. energy: 1.152 local terms energy: -91.408601 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -219.723347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.723347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.723347 (E_RNA) where: Base-Base interactions energy: -125.876 where: short stacking energy: -83.413 Base-Backbone interact. energy: -0.103 local terms energy: -93.744284 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -23.305 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: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -237.492854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.492854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.541155 (E_RNA) where: Base-Base interactions energy: -125.250 where: short stacking energy: -88.205 Base-Backbone interact. energy: -0.012 local terms energy: -112.278821 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -29.654 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -174.099232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.099232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.099232 (E_RNA) where: Base-Base interactions energy: -87.406 where: short stacking energy: -56.412 Base-Backbone interact. energy: 1.223 local terms energy: -87.916578 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -10.035 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -190.690764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.690764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.690764 (E_RNA) where: Base-Base interactions energy: -102.491 where: short stacking energy: -54.658 Base-Backbone interact. energy: -0.154 local terms energy: -88.046091 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -10.665 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: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -191.242631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.242631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.250898 (E_RNA) where: Base-Base interactions energy: -111.891 where: short stacking energy: -65.931 Base-Backbone interact. energy: 0.686 local terms energy: -80.045699 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -15.924 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -176.999310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.999310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.048774 (E_RNA) where: Base-Base interactions energy: -108.498 where: short stacking energy: -67.443 Base-Backbone interact. energy: -0.193 local terms energy: -68.357354 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -11.724 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -10.792 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -150.037253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.037253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.053159 (E_RNA) where: Base-Base interactions energy: -76.343 where: short stacking energy: -36.127 Base-Backbone interact. energy: -0.323 local terms energy: -73.386425 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -5.682 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -141.835154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.835154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.956644 (E_RNA) where: Base-Base interactions energy: -74.053 where: short stacking energy: -45.335 Base-Backbone interact. energy: -0.220 local terms energy: -67.684442 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -4.367 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -155.926945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.926945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.930689 (E_RNA) where: Base-Base interactions energy: -87.477 where: short stacking energy: -44.733 Base-Backbone interact. energy: -0.373 local terms energy: -68.080610 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -9.405 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -217.176793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.176793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.374141 (E_RNA) where: Base-Base interactions energy: -127.336 where: short stacking energy: -82.190 Base-Backbone interact. energy: -0.205 local terms energy: -89.833635 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -18.698 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -222.758027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.758027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.758027 (E_RNA) where: Base-Base interactions energy: -125.556 where: short stacking energy: -86.386 Base-Backbone interact. energy: -0.104 local terms energy: -97.097842 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -22.698 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: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -227.531515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.531515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.560865 (E_RNA) where: Base-Base interactions energy: -124.441 where: short stacking energy: -85.625 Base-Backbone interact. energy: 0.043 local terms energy: -103.163074 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -194.857191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.857191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.988176 (E_RNA) where: Base-Base interactions energy: -99.207 where: short stacking energy: -73.618 Base-Backbone interact. energy: -0.008 local terms energy: -95.772351 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -23.274 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -158.769222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.769222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.769222 (E_RNA) where: Base-Base interactions energy: -81.690 where: short stacking energy: -47.657 Base-Backbone interact. energy: -0.171 local terms energy: -76.908478 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -3.793 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: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -182.547939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.547939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.547939 (E_RNA) where: Base-Base interactions energy: -100.161 where: short stacking energy: -57.419 Base-Backbone interact. energy: -0.292 local terms energy: -82.095285 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -13.759 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -164.082175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.082175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.096208 (E_RNA) where: Base-Base interactions energy: -78.812 where: short stacking energy: -37.643 Base-Backbone interact. energy: -0.436 local terms energy: -84.848201 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -8.530 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -151.948105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.948105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.948105 (E_RNA) where: Base-Base interactions energy: -82.587 where: short stacking energy: -56.195 Base-Backbone interact. energy: -0.960 local terms energy: -68.401759 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -5.182 tors. eta vs tors. theta energy: -10.972 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: 161 Temperature: 1.300000 Total energy: -140.992837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.992837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.992837 (E_RNA) where: Base-Base interactions energy: -64.438 where: short stacking energy: -34.178 Base-Backbone interact. energy: 0.168 local terms energy: -76.722678 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -9.168 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: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -127.116504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.116504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.165208 (E_RNA) where: Base-Base interactions energy: -65.721 where: short stacking energy: -42.262 Base-Backbone interact. energy: -0.428 local terms energy: -61.016385 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -5.796 tors. eta vs tors. theta energy: -7.763 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -236.384664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.384664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.384664 (E_RNA) where: Base-Base interactions energy: -132.104 where: short stacking energy: -85.870 Base-Backbone interact. energy: -0.202 local terms energy: -104.078837 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -230.612534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.612534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.807075 (E_RNA) where: Base-Base interactions energy: -128.700 where: short stacking energy: -86.139 Base-Backbone interact. energy: -0.322 local terms energy: -101.785157 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -21.720 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -214.637907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.637907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.776302 (E_RNA) where: Base-Base interactions energy: -120.521 where: short stacking energy: -74.406 Base-Backbone interact. energy: -0.190 local terms energy: -94.065105 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -21.063 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -209.802771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.802771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.839080 (E_RNA) where: Base-Base interactions energy: -116.197 where: short stacking energy: -71.965 Base-Backbone interact. energy: -0.108 local terms energy: -93.534353 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -188.978529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.978529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.397242 (E_RNA) where: Base-Base interactions energy: -102.666 where: short stacking energy: -65.966 Base-Backbone interact. energy: 1.307 local terms energy: -88.037894 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -14.466 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -160.524587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.524587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.599218 (E_RNA) where: Base-Base interactions energy: -78.411 where: short stacking energy: -53.540 Base-Backbone interact. energy: -0.221 local terms energy: -81.967891 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -12.917 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -166.707155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.707155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.912363 (E_RNA) where: Base-Base interactions energy: -88.049 where: short stacking energy: -53.153 Base-Backbone interact. energy: -0.798 local terms energy: -78.065646 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -12.668 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -146.144747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.144747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.144747 (E_RNA) where: Base-Base interactions energy: -77.731 where: short stacking energy: -42.587 Base-Backbone interact. energy: -0.078 local terms energy: -68.336457 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -7.224 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: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -151.924960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.924960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.953309 (E_RNA) where: Base-Base interactions energy: -78.753 where: short stacking energy: -53.323 Base-Backbone interact. energy: 0.309 local terms energy: -73.509645 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -7.287 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -139.475499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.475499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.475499 (E_RNA) where: Base-Base interactions energy: -69.588 where: short stacking energy: -42.282 Base-Backbone interact. energy: -0.357 local terms energy: -69.530951 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -6.064 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -229.815928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.815928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.817090 (E_RNA) where: Base-Base interactions energy: -129.203 where: short stacking energy: -82.103 Base-Backbone interact. energy: -0.102 local terms energy: -100.512765 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -22.395 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -242.054983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.054983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.065101 (E_RNA) where: Base-Base interactions energy: -133.175 where: short stacking energy: -79.805 Base-Backbone interact. energy: -0.731 local terms energy: -108.159516 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -27.835 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -217.269207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.269207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.271898 (E_RNA) where: Base-Base interactions energy: -122.153 where: short stacking energy: -83.943 Base-Backbone interact. energy: -0.064 local terms energy: -95.054787 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -21.600 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -191.642193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.642193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.708195 (E_RNA) where: Base-Base interactions energy: -104.837 where: short stacking energy: -59.444 Base-Backbone interact. energy: -0.377 local terms energy: -86.493936 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -14.641 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -186.746843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.746843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.763218 (E_RNA) where: Base-Base interactions energy: -101.474 where: short stacking energy: -53.987 Base-Backbone interact. energy: -0.571 local terms energy: -84.717926 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -8.963 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -174.293595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.293595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.293595 (E_RNA) where: Base-Base interactions energy: -93.726 where: short stacking energy: -51.013 Base-Backbone interact. energy: -0.270 local terms energy: -80.297314 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -8.834 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: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -145.353042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.353042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.530092 (E_RNA) where: Base-Base interactions energy: -73.442 where: short stacking energy: -46.356 Base-Backbone interact. energy: -0.378 local terms energy: -71.709428 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -4.852 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -169.400665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.400665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.429519 (E_RNA) where: Base-Base interactions energy: -84.301 where: short stacking energy: -45.128 Base-Backbone interact. energy: -0.253 local terms energy: -84.875692 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -6.570 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -139.723429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.723429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.723429 (E_RNA) where: Base-Base interactions energy: -75.328 where: short stacking energy: -41.139 Base-Backbone interact. energy: -0.685 local terms energy: -63.709907 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: 1.133 tors. eta vs tors. theta energy: -2.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -140.173954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.173954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.270703 (E_RNA) where: Base-Base interactions energy: -70.189 where: short stacking energy: -41.344 Base-Backbone interact. energy: -0.283 local terms energy: -69.798245 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -3.834 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -251.814604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.814604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.926076 (E_RNA) where: Base-Base interactions energy: -148.454 where: short stacking energy: -83.729 Base-Backbone interact. energy: -0.086 local terms energy: -103.385476 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -28.105 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -205.187506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.187506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.277566 (E_RNA) where: Base-Base interactions energy: -116.770 where: short stacking energy: -76.641 Base-Backbone interact. energy: -0.200 local terms energy: -88.307449 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -13.877 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -205.927601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.927601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.943389 (E_RNA) where: Base-Base interactions energy: -119.539 where: short stacking energy: -74.068 Base-Backbone interact. energy: -0.257 local terms energy: -86.147384 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -15.949 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -203.255547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.255547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.262861 (E_RNA) where: Base-Base interactions energy: -110.995 where: short stacking energy: -70.507 Base-Backbone interact. energy: -0.173 local terms energy: -92.094387 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -18.476 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -175.588113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.588113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.595698 (E_RNA) where: Base-Base interactions energy: -95.066 where: short stacking energy: -52.573 Base-Backbone interact. energy: -0.647 local terms energy: -79.882583 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -5.718 Dist. restrs. and SS energy: 0.008 (S_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: 164 Temperature: 1.150000 Total energy: -174.952828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.952828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.988648 (E_RNA) where: Base-Base interactions energy: -94.742 where: short stacking energy: -50.027 Base-Backbone interact. energy: -0.063 local terms energy: -80.183314 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -10.303 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -182.332323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.332323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.332323 (E_RNA) where: Base-Base interactions energy: -96.671 where: short stacking energy: -61.086 Base-Backbone interact. energy: -0.052 local terms energy: -85.609403 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -12.951 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: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -158.672458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.672458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.672458 (E_RNA) where: Base-Base interactions energy: -88.109 where: short stacking energy: -47.780 Base-Backbone interact. energy: 1.812 local terms energy: -72.375843 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -11.318 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: 164 Temperature: 1.300000 Total energy: -151.768453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.768453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.842918 (E_RNA) where: Base-Base interactions energy: -78.301 where: short stacking energy: -40.488 Base-Backbone interact. energy: -0.242 local terms energy: -73.300369 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: -11.198 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -135.907254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.907254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.161227 (E_RNA) where: Base-Base interactions energy: -76.238 where: short stacking energy: -40.212 Base-Backbone interact. energy: -0.176 local terms energy: -59.747902 where: bonds (distance) C4'-P energy: -10.692 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -2.358 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -241.526418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.526418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.608548 (E_RNA) where: Base-Base interactions energy: -141.525 where: short stacking energy: -86.824 Base-Backbone interact. energy: -0.377 local terms energy: -99.706591 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -23.264 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -234.665697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.665697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.670586 (E_RNA) where: Base-Base interactions energy: -135.337 where: short stacking energy: -88.263 Base-Backbone interact. energy: -0.042 local terms energy: -99.291911 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -215.075673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.075673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.131783 (E_RNA) where: Base-Base interactions energy: -119.413 where: short stacking energy: -71.925 Base-Backbone interact. energy: -0.030 local terms energy: -95.688410 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -177.768512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.768512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.791331 (E_RNA) where: Base-Base interactions energy: -91.590 where: short stacking energy: -62.809 Base-Backbone interact. energy: -0.098 local terms energy: -86.103473 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -17.748 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -179.907755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.907755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.939117 (E_RNA) where: Base-Base interactions energy: -94.185 where: short stacking energy: -63.900 Base-Backbone interact. energy: -0.151 local terms energy: -85.603591 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -14.608 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -161.855099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.855099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.855099 (E_RNA) where: Base-Base interactions energy: -79.102 where: short stacking energy: -45.372 Base-Backbone interact. energy: -0.379 local terms energy: -82.374361 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -8.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -147.573824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.573824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.573824 (E_RNA) where: Base-Base interactions energy: -71.616 where: short stacking energy: -39.311 Base-Backbone interact. energy: 0.340 local terms energy: -76.298119 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -4.100 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: 165 Temperature: 1.250000 Total energy: -154.896115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.896115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.975062 (E_RNA) where: Base-Base interactions energy: -78.339 where: short stacking energy: -44.930 Base-Backbone interact. energy: -0.355 local terms energy: -76.281606 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -7.536 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -152.955157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.955157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.344294 (E_RNA) where: Base-Base interactions energy: -87.392 where: short stacking energy: -46.471 Base-Backbone interact. energy: -0.251 local terms energy: -65.701343 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -4.623 tors. eta vs tors. theta energy: -10.609 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -138.626738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.626738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.666117 (E_RNA) where: Base-Base interactions energy: -76.315 where: short stacking energy: -47.220 Base-Backbone interact. energy: -0.042 local terms energy: -62.309889 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -4.425 tors. eta vs tors. theta energy: -4.529 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -254.855132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.855132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.855132 (E_RNA) where: Base-Base interactions energy: -142.260 where: short stacking energy: -97.224 Base-Backbone interact. energy: -0.029 local terms energy: -112.566389 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -30.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -232.963134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.963134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.963134 (E_RNA) where: Base-Base interactions energy: -138.420 where: short stacking energy: -91.237 Base-Backbone interact. energy: 0.146 local terms energy: -94.689670 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -24.956 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: 166 Temperature: 1.000000 Total energy: -217.373134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.373134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.375856 (E_RNA) where: Base-Base interactions energy: -124.519 where: short stacking energy: -82.304 Base-Backbone interact. energy: 0.608 local terms energy: -93.465318 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -20.166 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -196.549088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.549088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.549088 (E_RNA) where: Base-Base interactions energy: -106.103 where: short stacking energy: -74.669 Base-Backbone interact. energy: -0.922 local terms energy: -89.523985 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -17.313 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: 166 Temperature: 1.100000 Total energy: -181.669825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.669825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.669825 (E_RNA) where: Base-Base interactions energy: -103.753 where: short stacking energy: -72.130 Base-Backbone interact. energy: 0.552 local terms energy: -78.469369 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -13.498 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: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -177.663694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.663694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.663694 (E_RNA) where: Base-Base interactions energy: -96.528 where: short stacking energy: -63.092 Base-Backbone interact. energy: -0.111 local terms energy: -81.025351 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -15.116 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: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -152.926229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.926229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.962092 (E_RNA) where: Base-Base interactions energy: -79.568 where: short stacking energy: -47.411 Base-Backbone interact. energy: -0.115 local terms energy: -73.278815 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -8.919 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -140.604777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.604777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.604777 (E_RNA) where: Base-Base interactions energy: -73.965 where: short stacking energy: -41.700 Base-Backbone interact. energy: 0.851 local terms energy: -67.490193 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -6.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -144.344297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.344297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.344297 (E_RNA) where: Base-Base interactions energy: -69.655 where: short stacking energy: -37.435 Base-Backbone interact. energy: -0.628 local terms energy: -74.060815 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -10.436 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -4.923 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: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -133.524384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.524384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.596287 (E_RNA) where: Base-Base interactions energy: -66.254 where: short stacking energy: -38.428 Base-Backbone interact. energy: -0.232 local terms energy: -67.110855 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -11.212 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -7.816 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -234.274116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.274116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.312884 (E_RNA) where: Base-Base interactions energy: -130.231 where: short stacking energy: -83.547 Base-Backbone interact. energy: -0.128 local terms energy: -103.954292 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -22.952 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -217.807926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.807926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.868899 (E_RNA) where: Base-Base interactions energy: -116.579 where: short stacking energy: -77.595 Base-Backbone interact. energy: 1.552 local terms energy: -102.841347 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -26.177 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -218.605070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.605070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.825009 (E_RNA) where: Base-Base interactions energy: -124.838 where: short stacking energy: -81.825 Base-Backbone interact. energy: -1.101 local terms energy: -92.885458 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -188.771890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.771890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.783705 (E_RNA) where: Base-Base interactions energy: -111.114 where: short stacking energy: -71.094 Base-Backbone interact. energy: -0.050 local terms energy: -77.619557 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -13.030 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -16.377 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -197.769060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.769060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.769060 (E_RNA) where: Base-Base interactions energy: -115.579 where: short stacking energy: -69.340 Base-Backbone interact. energy: -0.234 local terms energy: -81.955752 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -16.325 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: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -174.240453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.240453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.335012 (E_RNA) where: Base-Base interactions energy: -102.807 where: short stacking energy: -50.224 Base-Backbone interact. energy: -0.313 local terms energy: -71.215114 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -12.899 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -176.070890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.070890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.070890 (E_RNA) where: Base-Base interactions energy: -99.852 where: short stacking energy: -58.799 Base-Backbone interact. energy: -0.396 local terms energy: -75.822861 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -17.019 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: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -152.051127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.051127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.489367 (E_RNA) where: Base-Base interactions energy: -85.047 where: short stacking energy: -36.348 Base-Backbone interact. energy: -0.556 local terms energy: -66.886331 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -5.357 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -140.217105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.217105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.545791 (E_RNA) where: Base-Base interactions energy: -78.286 where: short stacking energy: -47.134 Base-Backbone interact. energy: -0.590 local terms energy: -61.670486 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -1.622 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -143.478589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.478589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.515535 (E_RNA) where: Base-Base interactions energy: -69.360 where: short stacking energy: -30.873 Base-Backbone interact. energy: -1.068 local terms energy: -73.088333 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -2.390 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -230.008655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.008655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.268902 (E_RNA) where: Base-Base interactions energy: -129.773 where: short stacking energy: -85.881 Base-Backbone interact. energy: 0.860 local terms energy: -101.355955 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -222.900977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.900977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.900977 (E_RNA) where: Base-Base interactions energy: -120.336 where: short stacking energy: -73.327 Base-Backbone interact. energy: -0.184 local terms energy: -102.380989 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -24.271 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: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -219.416421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.416421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.607975 (E_RNA) where: Base-Base interactions energy: -119.225 where: short stacking energy: -82.391 Base-Backbone interact. energy: -0.190 local terms energy: -100.192489 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -23.898 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -192.627682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.627682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.627682 (E_RNA) where: Base-Base interactions energy: -105.124 where: short stacking energy: -70.223 Base-Backbone interact. energy: -0.474 local terms energy: -87.029311 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -10.506 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -16.822 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: 168 Temperature: 1.100000 Total energy: -189.486386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.486386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.494191 (E_RNA) where: Base-Base interactions energy: -103.579 where: short stacking energy: -59.043 Base-Backbone interact. energy: -0.900 local terms energy: -85.015208 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -10.190 Dist. restrs. and SS energy: 0.008 (S_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: 168 Temperature: 1.150000 Total energy: -176.859468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.859468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.868347 (E_RNA) where: Base-Base interactions energy: -99.168 where: short stacking energy: -58.074 Base-Backbone interact. energy: -0.273 local terms energy: -77.427248 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -13.258 Dist. restrs. and SS energy: 0.009 (S_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: 168 Temperature: 1.200000 Total energy: -161.324812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.324812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.386921 (E_RNA) where: Base-Base interactions energy: -84.635 where: short stacking energy: -48.593 Base-Backbone interact. energy: 0.266 local terms energy: -77.017474 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -11.623 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -156.406882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.406882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.406882 (E_RNA) where: Base-Base interactions energy: -84.670 where: short stacking energy: -43.379 Base-Backbone interact. energy: -0.683 local terms energy: -71.053261 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: 2.001 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: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -149.131970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.131970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.206832 (E_RNA) where: Base-Base interactions energy: -79.616 where: short stacking energy: -53.300 Base-Backbone interact. energy: -0.610 local terms energy: -68.980741 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -10.202 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -139.581501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.581501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.793523 (E_RNA) where: Base-Base interactions energy: -74.458 where: short stacking energy: -45.502 Base-Backbone interact. energy: -0.054 local terms energy: -65.281427 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -4.828 tors. eta vs tors. theta energy: -6.207 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -241.691747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.691747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.692875 (E_RNA) where: Base-Base interactions energy: -137.741 where: short stacking energy: -92.574 Base-Backbone interact. energy: -0.109 local terms energy: -103.842166 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -26.189 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -214.042695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.042695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.100090 (E_RNA) where: Base-Base interactions energy: -121.152 where: short stacking energy: -77.505 Base-Backbone interact. energy: -0.102 local terms energy: -92.845589 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -20.601 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -217.064048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.064048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.319078 (E_RNA) where: Base-Base interactions energy: -116.565 where: short stacking energy: -68.405 Base-Backbone interact. energy: -0.062 local terms energy: -100.692208 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -23.175 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -177.238304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.238304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.341200 (E_RNA) where: Base-Base interactions energy: -90.287 where: short stacking energy: -55.697 Base-Backbone interact. energy: 0.013 local terms energy: -87.067696 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -10.672 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -183.984766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.984766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.984766 (E_RNA) where: Base-Base interactions energy: -100.553 where: short stacking energy: -69.161 Base-Backbone interact. energy: -0.310 local terms energy: -83.122126 where: bonds (distance) C4'-P energy: -10.195 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -15.754 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: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -175.584886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.584886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.629636 (E_RNA) where: Base-Base interactions energy: -98.718 where: short stacking energy: -56.519 Base-Backbone interact. energy: -0.238 local terms energy: -76.673914 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -4.024 tors. eta vs tors. theta energy: -15.230 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -178.495875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.495875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.495875 (E_RNA) where: Base-Base interactions energy: -95.508 where: short stacking energy: -66.157 Base-Backbone interact. energy: -0.349 local terms energy: -82.639170 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -12.295 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -147.553794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.553794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.702589 (E_RNA) where: Base-Base interactions energy: -74.496 where: short stacking energy: -43.112 Base-Backbone interact. energy: -0.107 local terms energy: -73.099657 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -9.190 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -142.652823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.652823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.683526 (E_RNA) where: Base-Base interactions energy: -69.838 where: short stacking energy: -38.111 Base-Backbone interact. energy: 3.023 local terms energy: -75.868636 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -7.968 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -129.385387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.385387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.385387 (E_RNA) where: Base-Base interactions energy: -62.574 where: short stacking energy: -33.441 Base-Backbone interact. energy: 4.615 local terms energy: -71.426185 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -2.709 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: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -230.688877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.688877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.691570 (E_RNA) where: Base-Base interactions energy: -130.223 where: short stacking energy: -90.021 Base-Backbone interact. energy: 0.457 local terms energy: -100.925800 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -20.094 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -234.238780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.238780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.326437 (E_RNA) where: Base-Base interactions energy: -130.020 where: short stacking energy: -84.310 Base-Backbone interact. energy: -0.156 local terms energy: -104.150390 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -215.503655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.503655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.518859 (E_RNA) where: Base-Base interactions energy: -112.206 where: short stacking energy: -83.092 Base-Backbone interact. energy: -0.016 local terms energy: -103.297111 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -192.315578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.315578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.315578 (E_RNA) where: Base-Base interactions energy: -105.054 where: short stacking energy: -67.853 Base-Backbone interact. energy: -0.312 local terms energy: -86.948714 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -17.128 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: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -187.709043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.709043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.709043 (E_RNA) where: Base-Base interactions energy: -100.222 where: short stacking energy: -61.964 Base-Backbone interact. energy: -0.022 local terms energy: -87.464752 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -12.833 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: 170 Temperature: 1.150000 Total energy: -196.504276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.504276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.574906 (E_RNA) where: Base-Base interactions energy: -107.264 where: short stacking energy: -64.091 Base-Backbone interact. energy: -0.127 local terms energy: -89.184264 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -17.159 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -159.150887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.150887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.150887 (E_RNA) where: Base-Base interactions energy: -94.345 where: short stacking energy: -48.536 Base-Backbone interact. energy: -0.115 local terms energy: -64.690787 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -5.094 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: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -150.321834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.321834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.329613 (E_RNA) where: Base-Base interactions energy: -79.681 where: short stacking energy: -48.201 Base-Backbone interact. energy: -0.980 local terms energy: -69.668895 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -5.151 Dist. restrs. and SS energy: 0.008 (S_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: 170 Temperature: 1.300000 Total energy: -146.658418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.658418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.658418 (E_RNA) where: Base-Base interactions energy: -66.359 where: short stacking energy: -44.650 Base-Backbone interact. energy: 0.372 local terms energy: -80.672088 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -8.492 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: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -141.294371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.294371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.294371 (E_RNA) where: Base-Base interactions energy: -70.526 where: short stacking energy: -41.606 Base-Backbone interact. energy: -0.729 local terms energy: -70.039999 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -10.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -233.064712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.064712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.064712 (E_RNA) where: Base-Base interactions energy: -131.163 where: short stacking energy: -87.407 Base-Backbone interact. energy: -0.004 local terms energy: -101.897360 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -219.416355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.416355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.427747 (E_RNA) where: Base-Base interactions energy: -121.924 where: short stacking energy: -78.458 Base-Backbone interact. energy: -0.039 local terms energy: -97.464601 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -206.878670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.878670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.895931 (E_RNA) where: Base-Base interactions energy: -113.081 where: short stacking energy: -76.163 Base-Backbone interact. energy: -0.019 local terms energy: -93.795454 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -18.912 Dist. restrs. and SS energy: 0.017 (S_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: 171 Temperature: 1.050000 Total energy: -205.961509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.961509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.961509 (E_RNA) where: Base-Base interactions energy: -112.499 where: short stacking energy: -72.725 Base-Backbone interact. energy: -0.007 local terms energy: -93.455985 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -20.430 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: 171 Temperature: 1.100000 Total energy: -171.167055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.167055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.404246 (E_RNA) where: Base-Base interactions energy: -79.104 where: short stacking energy: -53.076 Base-Backbone interact. energy: -0.259 local terms energy: -92.041263 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -13.383 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -181.304624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.304624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.308287 (E_RNA) where: Base-Base interactions energy: -102.888 where: short stacking energy: -57.350 Base-Backbone interact. energy: -0.376 local terms energy: -78.044501 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -8.759 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -157.446147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.446147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.446147 (E_RNA) where: Base-Base interactions energy: -84.464 where: short stacking energy: -52.612 Base-Backbone interact. energy: -0.347 local terms energy: -72.635723 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -6.411 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: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -147.366194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.366194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.366194 (E_RNA) where: Base-Base interactions energy: -76.698 where: short stacking energy: -42.801 Base-Backbone interact. energy: -0.568 local terms energy: -70.100288 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -3.550 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -139.863664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.863664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.863664 (E_RNA) where: Base-Base interactions energy: -67.150 where: short stacking energy: -52.408 Base-Backbone interact. energy: -0.177 local terms energy: -72.536128 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -12.409 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: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -125.478285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.478285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.482983 (E_RNA) where: Base-Base interactions energy: -69.248 where: short stacking energy: -37.847 Base-Backbone interact. energy: -0.112 local terms energy: -56.122870 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -5.443 tors. eta vs tors. theta energy: 0.995 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -245.567863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.567863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.579029 (E_RNA) where: Base-Base interactions energy: -135.539 where: short stacking energy: -91.783 Base-Backbone interact. energy: -0.114 local terms energy: -109.925635 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -27.334 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -213.346953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.346953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.346953 (E_RNA) where: Base-Base interactions energy: -121.652 where: short stacking energy: -78.867 Base-Backbone interact. energy: -0.027 local terms energy: -91.667969 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -21.992 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: 172 Temperature: 1.000000 Total energy: -201.889396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.889396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.909883 (E_RNA) where: Base-Base interactions energy: -111.594 where: short stacking energy: -77.863 Base-Backbone interact. energy: -0.245 local terms energy: -90.070603 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -18.486 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -197.542339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.542339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.673939 (E_RNA) where: Base-Base interactions energy: -107.157 where: short stacking energy: -64.192 Base-Backbone interact. energy: -0.111 local terms energy: -90.405529 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -18.350 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -197.565155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.565155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.565155 (E_RNA) where: Base-Base interactions energy: -105.637 where: short stacking energy: -72.259 Base-Backbone interact. energy: 0.946 local terms energy: -92.874452 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -17.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -186.529983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.529983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.529983 (E_RNA) where: Base-Base interactions energy: -107.177 where: short stacking energy: -66.475 Base-Backbone interact. energy: 0.253 local terms energy: -79.605721 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -14.234 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: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -161.026161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.026161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.120636 (E_RNA) where: Base-Base interactions energy: -91.298 where: short stacking energy: -49.622 Base-Backbone interact. energy: -0.214 local terms energy: -69.608394 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -7.517 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -154.041716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.041716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.106697 (E_RNA) where: Base-Base interactions energy: -74.659 where: short stacking energy: -42.629 Base-Backbone interact. energy: -0.052 local terms energy: -79.395510 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -8.673 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -152.602509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.602509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.613312 (E_RNA) where: Base-Base interactions energy: -78.481 where: short stacking energy: -52.716 Base-Backbone interact. energy: 0.874 local terms energy: -75.006883 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -9.480 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -148.279439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.279439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.279439 (E_RNA) where: Base-Base interactions energy: -71.569 where: short stacking energy: -43.670 Base-Backbone interact. energy: -0.234 local terms energy: -76.476460 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -7.399 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: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -228.526306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.526306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.526306 (E_RNA) where: Base-Base interactions energy: -125.687 where: short stacking energy: -80.694 Base-Backbone interact. energy: -0.572 local terms energy: -102.267309 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -23.888 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: 173 Temperature: 0.950000 Total energy: -215.112821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.112821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.112821 (E_RNA) where: Base-Base interactions energy: -120.227 where: short stacking energy: -72.225 Base-Backbone interact. energy: -0.193 local terms energy: -94.692492 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -19.842 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: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -209.170429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.170429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.170429 (E_RNA) where: Base-Base interactions energy: -116.284 where: short stacking energy: -70.588 Base-Backbone interact. energy: -0.152 local terms energy: -92.734527 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -18.746 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: 173 Temperature: 1.050000 Total energy: -177.547434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.547434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.552016 (E_RNA) where: Base-Base interactions energy: -90.839 where: short stacking energy: -57.706 Base-Backbone interact. energy: -0.091 local terms energy: -86.621691 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -12.429 Dist. restrs. and SS energy: 0.005 (S_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: 173 Temperature: 1.100000 Total energy: -185.949402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.949402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.964467 (E_RNA) where: Base-Base interactions energy: -101.966 where: short stacking energy: -64.343 Base-Backbone interact. energy: -0.398 local terms energy: -83.600196 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -14.515 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -180.221120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.221120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.470648 (E_RNA) where: Base-Base interactions energy: -106.932 where: short stacking energy: -59.610 Base-Backbone interact. energy: 0.067 local terms energy: -73.605321 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -11.091 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -161.278550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.278550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.373738 (E_RNA) where: Base-Base interactions energy: -83.087 where: short stacking energy: -40.733 Base-Backbone interact. energy: -0.208 local terms energy: -78.078292 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -10.164 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -159.795537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.795537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.812041 (E_RNA) where: Base-Base interactions energy: -71.771 where: short stacking energy: -45.507 Base-Backbone interact. energy: -0.115 local terms energy: -87.925905 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -9.871 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -163.256336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.256336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.283347 (E_RNA) where: Base-Base interactions energy: -86.322 where: short stacking energy: -57.025 Base-Backbone interact. energy: -0.031 local terms energy: -76.929809 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -14.164 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -145.631440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.631440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.631440 (E_RNA) where: Base-Base interactions energy: -77.351 where: short stacking energy: -49.050 Base-Backbone interact. energy: 1.271 local terms energy: -69.552178 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -6.800 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: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -232.972663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.972663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.972663 (E_RNA) where: Base-Base interactions energy: -127.121 where: short stacking energy: -78.614 Base-Backbone interact. energy: -0.011 local terms energy: -105.840991 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -209.267585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.267585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.267585 (E_RNA) where: Base-Base interactions energy: -114.014 where: short stacking energy: -83.781 Base-Backbone interact. energy: 1.607 local terms energy: -96.860307 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -24.214 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: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -214.857495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.857495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.930203 (E_RNA) where: Base-Base interactions energy: -121.243 where: short stacking energy: -71.526 Base-Backbone interact. energy: -0.069 local terms energy: -93.617288 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -19.818 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -175.316009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.316009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.337048 (E_RNA) where: Base-Base interactions energy: -91.657 where: short stacking energy: -59.995 Base-Backbone interact. energy: -0.264 local terms energy: -83.416321 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -197.522730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.522730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.522730 (E_RNA) where: Base-Base interactions energy: -106.344 where: short stacking energy: -62.842 Base-Backbone interact. energy: -0.078 local terms energy: -91.100340 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -18.151 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: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -164.030653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.030653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.052990 (E_RNA) where: Base-Base interactions energy: -87.332 where: short stacking energy: -57.809 Base-Backbone interact. energy: -0.164 local terms energy: -76.556813 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -5.095 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -176.971147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.971147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.993852 (E_RNA) where: Base-Base interactions energy: -95.315 where: short stacking energy: -60.339 Base-Backbone interact. energy: -0.006 local terms energy: -81.673009 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -17.166 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -145.576997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.576997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.598430 (E_RNA) where: Base-Base interactions energy: -70.638 where: short stacking energy: -45.317 Base-Backbone interact. energy: -0.257 local terms energy: -74.703425 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -6.008 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -149.101359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.101359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.105445 (E_RNA) where: Base-Base interactions energy: -72.477 where: short stacking energy: -46.524 Base-Backbone interact. energy: -0.007 local terms energy: -76.620831 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -9.582 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -132.794005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.794005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.280900 (E_RNA) where: Base-Base interactions energy: -59.908 where: short stacking energy: -26.378 Base-Backbone interact. energy: -1.125 local terms energy: -72.247790 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -7.182 tors. eta vs tors. theta energy: -1.130 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -239.971415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.971415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.980024 (E_RNA) where: Base-Base interactions energy: -137.515 where: short stacking energy: -97.676 Base-Backbone interact. energy: -0.025 local terms energy: -102.439824 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -222.803150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.803150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.803480 (E_RNA) where: Base-Base interactions energy: -118.875 where: short stacking energy: -74.156 Base-Backbone interact. energy: -0.243 local terms energy: -103.685499 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -18.189 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: 175 Temperature: 1.000000 Total energy: -203.423607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.423607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.423607 (E_RNA) where: Base-Base interactions energy: -113.819 where: short stacking energy: -71.536 Base-Backbone interact. energy: -0.122 local terms energy: -89.482769 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -17.227 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: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -201.545035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.545035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.561956 (E_RNA) where: Base-Base interactions energy: -109.741 where: short stacking energy: -70.191 Base-Backbone interact. energy: -0.095 local terms energy: -91.726851 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -17.036 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -171.089442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.089442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.193568 (E_RNA) where: Base-Base interactions energy: -82.456 where: short stacking energy: -47.264 Base-Backbone interact. energy: -0.282 local terms energy: -88.455696 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -7.535 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -160.482645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.482645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.573070 (E_RNA) where: Base-Base interactions energy: -78.407 where: short stacking energy: -49.493 Base-Backbone interact. energy: -0.072 local terms energy: -82.093549 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -8.919 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -166.960951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.960951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.177073 (E_RNA) where: Base-Base interactions energy: -86.047 where: short stacking energy: -57.216 Base-Backbone interact. energy: -0.286 local terms energy: -80.844711 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -13.810 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -168.962215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.962215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.962215 (E_RNA) where: Base-Base interactions energy: -92.277 where: short stacking energy: -57.838 Base-Backbone interact. energy: -0.111 local terms energy: -76.574800 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -9.664 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: 175 Temperature: 1.300000 Total energy: -140.376598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.376598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.418857 (E_RNA) where: Base-Base interactions energy: -73.138 where: short stacking energy: -43.318 Base-Backbone interact. energy: -0.004 local terms energy: -67.276340 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -2.423 Dist. restrs. and SS energy: 0.042 (S_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: 175 Temperature: 1.350000 Total energy: -146.618714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.618714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.057853 (E_RNA) where: Base-Base interactions energy: -79.070 where: short stacking energy: -36.986 Base-Backbone interact. energy: -0.311 local terms energy: -67.677501 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -5.024 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -256.425180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.425180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.425180 (E_RNA) where: Base-Base interactions energy: -150.039 where: short stacking energy: -106.123 Base-Backbone interact. energy: -0.004 local terms energy: -106.382086 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -29.762 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: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -233.848079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.848079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.287918 (E_RNA) where: Base-Base interactions energy: -127.389 where: short stacking energy: -82.321 Base-Backbone interact. energy: -0.307 local terms energy: -106.591819 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -24.325 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -204.486493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.486493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.501693 (E_RNA) where: Base-Base interactions energy: -108.603 where: short stacking energy: -68.219 Base-Backbone interact. energy: -0.021 local terms energy: -95.878077 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -194.833655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.833655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.910222 (E_RNA) where: Base-Base interactions energy: -108.335 where: short stacking energy: -64.320 Base-Backbone interact. energy: -0.172 local terms energy: -86.403120 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -13.600 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -187.301212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.301212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.301212 (E_RNA) where: Base-Base interactions energy: -105.012 where: short stacking energy: -55.214 Base-Backbone interact. energy: 0.286 local terms energy: -82.574982 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -9.991 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: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -159.686974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.686974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.689084 (E_RNA) where: Base-Base interactions energy: -79.020 where: short stacking energy: -44.811 Base-Backbone interact. energy: -0.388 local terms energy: -80.281360 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -9.409 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -173.966165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.966165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.966165 (E_RNA) where: Base-Base interactions energy: -98.349 where: short stacking energy: -64.131 Base-Backbone interact. energy: -0.381 local terms energy: -75.235939 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -14.550 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -144.486831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.486831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.549081 (E_RNA) where: Base-Base interactions energy: -79.695 where: short stacking energy: -45.866 Base-Backbone interact. energy: 1.977 local terms energy: -66.831946 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -3.047 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -135.998747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.998747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.012141 (E_RNA) where: Base-Base interactions energy: -73.664 where: short stacking energy: -44.001 Base-Backbone interact. energy: -0.168 local terms energy: -62.179982 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -12.191 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -0.269 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -133.755107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.755107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.776715 (E_RNA) where: Base-Base interactions energy: -57.925 where: short stacking energy: -33.703 Base-Backbone interact. energy: -0.319 local terms energy: -75.532515 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -1.363 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -235.478567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.478567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.478567 (E_RNA) where: Base-Base interactions energy: -130.727 where: short stacking energy: -86.841 Base-Backbone interact. energy: -0.082 local terms energy: -104.670049 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -25.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -228.848798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.848798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.900227 (E_RNA) where: Base-Base interactions energy: -126.570 where: short stacking energy: -78.479 Base-Backbone interact. energy: -0.343 local terms energy: -101.987303 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -25.967 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -202.083119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.083119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.567932 (E_RNA) where: Base-Base interactions energy: -113.856 where: short stacking energy: -70.438 Base-Backbone interact. energy: -0.171 local terms energy: -88.540330 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -16.050 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -180.587056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.587056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.765161 (E_RNA) where: Base-Base interactions energy: -95.025 where: short stacking energy: -65.675 Base-Backbone interact. energy: -0.159 local terms energy: -85.581300 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -202.255365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.255365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.514450 (E_RNA) where: Base-Base interactions energy: -109.539 where: short stacking energy: -68.772 Base-Backbone interact. energy: -0.318 local terms energy: -92.657374 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -19.361 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -197.086363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.086363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.157035 (E_RNA) where: Base-Base interactions energy: -105.586 where: short stacking energy: -63.084 Base-Backbone interact. energy: -0.000 local terms energy: -91.570442 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -167.600780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.600780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.600780 (E_RNA) where: Base-Base interactions energy: -99.616 where: short stacking energy: -62.715 Base-Backbone interact. energy: -0.702 local terms energy: -67.283266 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -9.024 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -148.843215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.843215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.889129 (E_RNA) where: Base-Base interactions energy: -86.550 where: short stacking energy: -45.252 Base-Backbone interact. energy: 1.613 local terms energy: -63.952208 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -2.602 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -125.245097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.245097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.245097 (E_RNA) where: Base-Base interactions energy: -65.705 where: short stacking energy: -38.016 Base-Backbone interact. energy: -0.185 local terms energy: -59.355414 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: 0.909 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: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -131.068666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.068666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.128108 (E_RNA) where: Base-Base interactions energy: -59.194 where: short stacking energy: -36.173 Base-Backbone interact. energy: -0.366 local terms energy: -71.568186 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -1.399 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -241.893830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.893830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.906911 (E_RNA) where: Base-Base interactions energy: -132.849 where: short stacking energy: -96.669 Base-Backbone interact. energy: -0.037 local terms energy: -109.020707 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -216.300360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.300360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.333013 (E_RNA) where: Base-Base interactions energy: -118.713 where: short stacking energy: -74.381 Base-Backbone interact. energy: -0.244 local terms energy: -97.376203 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -210.852294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.852294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.475887 (E_RNA) where: Base-Base interactions energy: -118.026 where: short stacking energy: -69.285 Base-Backbone interact. energy: -0.122 local terms energy: -93.327621 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -179.201286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.201286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.225248 (E_RNA) where: Base-Base interactions energy: -98.479 where: short stacking energy: -66.841 Base-Backbone interact. energy: -0.192 local terms energy: -80.554778 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -13.396 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -171.231110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.231110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.389566 (E_RNA) where: Base-Base interactions energy: -93.036 where: short stacking energy: -55.023 Base-Backbone interact. energy: -0.121 local terms energy: -78.232751 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -9.476 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -167.296115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.296115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.296115 (E_RNA) where: Base-Base interactions energy: -87.269 where: short stacking energy: -53.674 Base-Backbone interact. energy: 1.917 local terms energy: -81.944412 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -6.879 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: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -170.545286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.545286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.678716 (E_RNA) where: Base-Base interactions energy: -88.271 where: short stacking energy: -50.901 Base-Backbone interact. energy: -0.391 local terms energy: -82.017254 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -11.222 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -163.356832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.356832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.413207 (E_RNA) where: Base-Base interactions energy: -93.582 where: short stacking energy: -52.557 Base-Backbone interact. energy: -0.152 local terms energy: -69.678287 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -10.099 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -147.252242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.252242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.252242 (E_RNA) where: Base-Base interactions energy: -81.914 where: short stacking energy: -51.251 Base-Backbone interact. energy: -0.183 local terms energy: -65.155613 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -4.972 tors. eta vs tors. theta energy: -10.202 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: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -126.214301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.214301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.781077 (E_RNA) where: Base-Base interactions energy: -62.232 where: short stacking energy: -37.203 Base-Backbone interact. energy: 1.154 local terms energy: -69.703219 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -5.909 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -235.855845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.855845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.972466 (E_RNA) where: Base-Base interactions energy: -132.533 where: short stacking energy: -90.635 Base-Backbone interact. energy: -0.042 local terms energy: -103.397600 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -26.700 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -211.369801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.369801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.487258 (E_RNA) where: Base-Base interactions energy: -116.480 where: short stacking energy: -72.670 Base-Backbone interact. energy: -0.066 local terms energy: -94.940627 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -18.774 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -200.962263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.962263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.962263 (E_RNA) where: Base-Base interactions energy: -111.381 where: short stacking energy: -80.514 Base-Backbone interact. energy: -0.076 local terms energy: -89.504808 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -19.051 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: 179 Temperature: 1.050000 Total energy: -169.419279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.419279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.463830 (E_RNA) where: Base-Base interactions energy: -84.351 where: short stacking energy: -47.405 Base-Backbone interact. energy: -0.150 local terms energy: -84.962737 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -12.514 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -172.682403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.682403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.682403 (E_RNA) where: Base-Base interactions energy: -93.071 where: short stacking energy: -55.723 Base-Backbone interact. energy: -0.037 local terms energy: -79.574933 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -10.993 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -10.714 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: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -169.091440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.091440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.091440 (E_RNA) where: Base-Base interactions energy: -89.450 where: short stacking energy: -59.472 Base-Backbone interact. energy: -0.137 local terms energy: -79.504915 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -12.335 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: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -168.991248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.991248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.005031 (E_RNA) where: Base-Base interactions energy: -90.002 where: short stacking energy: -58.677 Base-Backbone interact. energy: -0.165 local terms energy: -78.837875 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -8.115 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -162.216911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.216911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.310779 (E_RNA) where: Base-Base interactions energy: -84.687 where: short stacking energy: -46.058 Base-Backbone interact. energy: -0.125 local terms energy: -77.498532 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -11.177 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -149.082224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.082224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.082224 (E_RNA) where: Base-Base interactions energy: -82.774 where: short stacking energy: -49.481 Base-Backbone interact. energy: -0.078 local terms energy: -66.230692 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -9.620 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -8.452 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: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -158.168252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.168252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.168252 (E_RNA) where: Base-Base interactions energy: -75.047 where: short stacking energy: -41.469 Base-Backbone interact. energy: -0.242 local terms energy: -82.879817 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -6.066 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: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -232.896749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.896749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.919582 (E_RNA) where: Base-Base interactions energy: -128.564 where: short stacking energy: -88.174 Base-Backbone interact. energy: -0.000 local terms energy: -104.354776 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -27.018 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -253.764148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.764148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.764148 (E_RNA) where: Base-Base interactions energy: -147.411 where: short stacking energy: -101.918 Base-Backbone interact. energy: -0.244 local terms energy: -106.108771 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -30.237 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: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -207.307827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.307827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.332330 (E_RNA) where: Base-Base interactions energy: -109.452 where: short stacking energy: -70.004 Base-Backbone interact. energy: 0.821 local terms energy: -98.700560 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -186.236250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.236250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.289808 (E_RNA) where: Base-Base interactions energy: -99.977 where: short stacking energy: -59.975 Base-Backbone interact. energy: -0.502 local terms energy: -85.810677 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -13.798 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -191.472154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.472154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.472154 (E_RNA) where: Base-Base interactions energy: -107.992 where: short stacking energy: -67.867 Base-Backbone interact. energy: -0.137 local terms energy: -83.343336 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -16.868 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: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -176.975797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.975797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.975797 (E_RNA) where: Base-Base interactions energy: -108.623 where: short stacking energy: -63.728 Base-Backbone interact. energy: -0.259 local terms energy: -68.094257 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -11.031 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: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -154.910281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.910281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.910281 (E_RNA) where: Base-Base interactions energy: -82.004 where: short stacking energy: -52.715 Base-Backbone interact. energy: -0.153 local terms energy: -72.754036 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -15.150 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -144.166036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.166036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.166036 (E_RNA) where: Base-Base interactions energy: -74.468 where: short stacking energy: -47.808 Base-Backbone interact. energy: -0.073 local terms energy: -69.625774 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -2.224 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: 180 Temperature: 1.300000 Total energy: -159.793116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.793116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.990485 (E_RNA) where: Base-Base interactions energy: -80.150 where: short stacking energy: -53.159 Base-Backbone interact. energy: -0.206 local terms energy: -79.634676 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -11.010 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -124.442160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.442160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.933850 (E_RNA) where: Base-Base interactions energy: -70.710 where: short stacking energy: -37.976 Base-Backbone interact. energy: 1.001 local terms energy: -55.224297 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -10.348 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -6.195 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -225.144983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.144983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.144983 (E_RNA) where: Base-Base interactions energy: -129.296 where: short stacking energy: -78.732 Base-Backbone interact. energy: 0.064 local terms energy: -95.912069 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -20.564 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: 181 Temperature: 0.950000 Total energy: -248.205717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.205717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.205717 (E_RNA) where: Base-Base interactions energy: -134.649 where: short stacking energy: -96.275 Base-Backbone interact. energy: -0.018 local terms energy: -113.539042 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -30.520 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: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -225.990078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.990078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.990078 (E_RNA) where: Base-Base interactions energy: -130.330 where: short stacking energy: -85.177 Base-Backbone interact. energy: -0.010 local terms energy: -95.649775 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -204.574597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.574597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.841419 (E_RNA) where: Base-Base interactions energy: -110.259 where: short stacking energy: -51.503 Base-Backbone interact. energy: -0.294 local terms energy: -94.288589 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -16.361 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -190.798320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.798320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.990918 (E_RNA) where: Base-Base interactions energy: -104.182 where: short stacking energy: -69.143 Base-Backbone interact. energy: -0.088 local terms energy: -86.721451 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -16.681 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -188.865864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.865864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.865864 (E_RNA) where: Base-Base interactions energy: -103.260 where: short stacking energy: -63.488 Base-Backbone interact. energy: -0.102 local terms energy: -85.503800 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -14.445 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: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -168.929457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.929457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.939963 (E_RNA) where: Base-Base interactions energy: -96.410 where: short stacking energy: -53.760 Base-Backbone interact. energy: -0.256 local terms energy: -72.274721 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -3.928 Dist. restrs. and SS energy: 0.011 (S_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: 181 Temperature: 1.250000 Total energy: -143.608043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.608043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.659890 (E_RNA) where: Base-Base interactions energy: -78.903 where: short stacking energy: -58.266 Base-Backbone interact. energy: 0.080 local terms energy: -64.836791 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -6.015 tors. eta vs tors. theta energy: -5.913 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -158.831070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.831070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.043562 (E_RNA) where: Base-Base interactions energy: -91.774 where: short stacking energy: -60.597 Base-Backbone interact. energy: 2.942 local terms energy: -70.211602 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -12.217 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -14.115 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -130.363081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.363081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.363081 (E_RNA) where: Base-Base interactions energy: -68.346 where: short stacking energy: -36.666 Base-Backbone interact. energy: 0.049 local terms energy: -62.065784 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -6.265 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -234.413672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.413672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.432261 (E_RNA) where: Base-Base interactions energy: -130.023 where: short stacking energy: -86.241 Base-Backbone interact. energy: -0.005 local terms energy: -104.403709 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -24.394 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -234.870357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.870357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.870357 (E_RNA) where: Base-Base interactions energy: -133.167 where: short stacking energy: -87.073 Base-Backbone interact. energy: -0.142 local terms energy: -101.561000 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -24.515 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: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -213.825920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.825920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.853503 (E_RNA) where: Base-Base interactions energy: -118.770 where: short stacking energy: -68.402 Base-Backbone interact. energy: -0.356 local terms energy: -94.727114 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -192.525790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.525790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.940803 (E_RNA) where: Base-Base interactions energy: -108.065 where: short stacking energy: -65.739 Base-Backbone interact. energy: -0.142 local terms energy: -84.734085 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -18.812 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -187.598866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.598866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.724370 (E_RNA) where: Base-Base interactions energy: -111.110 where: short stacking energy: -73.382 Base-Backbone interact. energy: -0.164 local terms energy: -76.450794 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -7.774 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -11.625 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -170.187338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.187338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.188005 (E_RNA) where: Base-Base interactions energy: -86.493 where: short stacking energy: -56.115 Base-Backbone interact. energy: -0.113 local terms energy: -83.581846 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -16.698 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -160.792069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.792069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.792069 (E_RNA) where: Base-Base interactions energy: -86.446 where: short stacking energy: -45.246 Base-Backbone interact. energy: 2.061 local terms energy: -76.406733 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -11.957 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: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -157.962088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.962088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.962088 (E_RNA) where: Base-Base interactions energy: -89.196 where: short stacking energy: -53.902 Base-Backbone interact. energy: -0.306 local terms energy: -68.459368 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -6.890 tors. eta vs tors. theta energy: -12.249 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: 182 Temperature: 1.300000 Total energy: -157.755847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.755847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.755847 (E_RNA) where: Base-Base interactions energy: -87.723 where: short stacking energy: -53.429 Base-Backbone interact. energy: -0.333 local terms energy: -69.700346 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -11.503 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -9.050 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: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -148.798159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.798159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.798159 (E_RNA) where: Base-Base interactions energy: -73.107 where: short stacking energy: -42.099 Base-Backbone interact. energy: -0.437 local terms energy: -75.254128 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -2.975 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: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -233.762762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.762762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.781817 (E_RNA) where: Base-Base interactions energy: -137.019 where: short stacking energy: -84.325 Base-Backbone interact. energy: 1.088 local terms energy: -97.850985 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -221.907422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.907422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.059592 (E_RNA) where: Base-Base interactions energy: -125.287 where: short stacking energy: -80.644 Base-Backbone interact. energy: -0.088 local terms energy: -96.685101 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -222.091176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.091176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.121646 (E_RNA) where: Base-Base interactions energy: -117.627 where: short stacking energy: -72.012 Base-Backbone interact. energy: -0.695 local terms energy: -103.799803 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -19.801 Dist. restrs. and SS energy: 0.030 (S_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: 183 Temperature: 1.050000 Total energy: -208.533118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.533118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.828967 (E_RNA) where: Base-Base interactions energy: -115.684 where: short stacking energy: -76.874 Base-Backbone interact. energy: 0.231 local terms energy: -93.375939 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -20.098 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -182.051750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.051750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.072205 (E_RNA) where: Base-Base interactions energy: -98.544 where: short stacking energy: -54.337 Base-Backbone interact. energy: -0.260 local terms energy: -83.268646 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -11.305 Dist. restrs. and SS energy: 0.020 (S_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: 183 Temperature: 1.150000 Total energy: -173.119541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.119541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.119541 (E_RNA) where: Base-Base interactions energy: -85.801 where: short stacking energy: -56.770 Base-Backbone interact. energy: -0.276 local terms energy: -87.042751 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -16.042 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: 183 Temperature: 1.200000 Total energy: -163.828426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.828426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.947409 (E_RNA) where: Base-Base interactions energy: -74.753 where: short stacking energy: -50.254 Base-Backbone interact. energy: -0.227 local terms energy: -88.966988 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -18.885 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -147.873280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.873280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.897017 (E_RNA) where: Base-Base interactions energy: -82.239 where: short stacking energy: -54.184 Base-Backbone interact. energy: -0.062 local terms energy: -65.596104 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -9.951 Dist. restrs. and SS energy: 0.024 (S_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: 183 Temperature: 1.300000 Total energy: -156.720471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.720471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.722710 (E_RNA) where: Base-Base interactions energy: -96.956 where: short stacking energy: -56.713 Base-Backbone interact. energy: 3.192 local terms energy: -62.958218 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -5.523 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -151.383613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.383613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.383613 (E_RNA) where: Base-Base interactions energy: -80.298 where: short stacking energy: -47.953 Base-Backbone interact. energy: 0.345 local terms energy: -71.431162 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -8.673 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: 184 Temperature: 0.900000 Total energy: -220.452439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.452439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.452439 (E_RNA) where: Base-Base interactions energy: -121.103 where: short stacking energy: -77.512 Base-Backbone interact. energy: -0.174 local terms energy: -99.175477 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -21.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -236.949118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.949118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.033678 (E_RNA) where: Base-Base interactions energy: -133.888 where: short stacking energy: -92.222 Base-Backbone interact. energy: 0.413 local terms energy: -103.558536 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -227.599440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.599440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.844243 (E_RNA) where: Base-Base interactions energy: -129.188 where: short stacking energy: -83.195 Base-Backbone interact. energy: -0.068 local terms energy: -98.588386 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -23.004 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -193.374794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.374794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.463940 (E_RNA) where: Base-Base interactions energy: -104.723 where: short stacking energy: -59.397 Base-Backbone interact. energy: -0.380 local terms energy: -88.360321 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -12.489 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -172.565198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.565198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.565198 (E_RNA) where: Base-Base interactions energy: -88.421 where: short stacking energy: -47.546 Base-Backbone interact. energy: -0.173 local terms energy: -83.971600 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -12.136 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: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -185.995332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.995332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.024823 (E_RNA) where: Base-Base interactions energy: -96.595 where: short stacking energy: -57.205 Base-Backbone interact. energy: -0.034 local terms energy: -89.396526 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -9.278 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -155.025370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.025370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.058436 (E_RNA) where: Base-Base interactions energy: -76.517 where: short stacking energy: -53.857 Base-Backbone interact. energy: -0.254 local terms energy: -78.288171 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -12.124 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -144.495019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.495019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.505865 (E_RNA) where: Base-Base interactions energy: -71.042 where: short stacking energy: -39.649 Base-Backbone interact. energy: -0.139 local terms energy: -73.324206 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -3.657 Dist. restrs. and SS energy: 0.011 (S_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: 184 Temperature: 1.300000 Total energy: -139.047172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.047172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.047172 (E_RNA) where: Base-Base interactions energy: -76.613 where: short stacking energy: -48.763 Base-Backbone interact. energy: -0.035 local terms energy: -62.398928 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -12.198 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -10.443 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -130.880929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.880929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.880929 (E_RNA) where: Base-Base interactions energy: -62.954 where: short stacking energy: -37.857 Base-Backbone interact. energy: -0.918 local terms energy: -67.008665 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -1.481 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: 185 Temperature: 0.900000 Total energy: -221.051340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.051340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.065079 (E_RNA) where: Base-Base interactions energy: -121.196 where: short stacking energy: -78.356 Base-Backbone interact. energy: -0.080 local terms energy: -99.789106 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -21.627 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -225.947975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.947975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.973660 (E_RNA) where: Base-Base interactions energy: -124.048 where: short stacking energy: -82.131 Base-Backbone interact. energy: -0.005 local terms energy: -101.920456 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. 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: -219.445483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.445483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.496602 (E_RNA) where: Base-Base interactions energy: -125.061 where: short stacking energy: -74.509 Base-Backbone interact. energy: -0.014 local terms energy: -94.421372 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -19.276 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -204.476499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.476499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.536575 (E_RNA) where: Base-Base interactions energy: -112.911 where: short stacking energy: -73.393 Base-Backbone interact. energy: 0.499 local terms energy: -92.124739 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -17.734 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -194.957811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.957811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.971066 (E_RNA) where: Base-Base interactions energy: -116.927 where: short stacking energy: -70.044 Base-Backbone interact. energy: -0.113 local terms energy: -77.930241 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -5.566 tors. eta vs tors. theta energy: -19.445 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -188.037237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.037237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.066653 (E_RNA) where: Base-Base interactions energy: -101.308 where: short stacking energy: -65.627 Base-Backbone interact. energy: -0.386 local terms energy: -86.373178 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -14.277 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -152.911194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.911194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.911194 (E_RNA) where: Base-Base interactions energy: -84.476 where: short stacking energy: -44.609 Base-Backbone interact. energy: -0.194 local terms energy: -68.241038 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -3.991 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: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -162.240872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.240872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.240872 (E_RNA) where: Base-Base interactions energy: -86.251 where: short stacking energy: -43.847 Base-Backbone interact. energy: -0.383 local terms energy: -75.606738 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -9.478 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: 185 Temperature: 1.300000 Total energy: -147.177930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.177930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.233183 (E_RNA) where: Base-Base interactions energy: -78.445 where: short stacking energy: -48.076 Base-Backbone interact. energy: -0.205 local terms energy: -68.583002 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -11.880 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -6.858 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -138.473777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.473777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.540339 (E_RNA) where: Base-Base interactions energy: -67.525 where: short stacking energy: -47.131 Base-Backbone interact. energy: -0.304 local terms energy: -70.710850 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: -4.964 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -234.883834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.883834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.944278 (E_RNA) where: Base-Base interactions energy: -131.945 where: short stacking energy: -91.444 Base-Backbone interact. energy: -0.352 local terms energy: -102.647565 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -22.516 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -212.950860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.950860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.950860 (E_RNA) where: Base-Base interactions energy: -116.539 where: short stacking energy: -78.340 Base-Backbone interact. energy: -0.223 local terms energy: -96.188804 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -16.967 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: 186 Temperature: 1.000000 Total energy: -209.541826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.541826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.722931 (E_RNA) where: Base-Base interactions energy: -112.480 where: short stacking energy: -70.685 Base-Backbone interact. energy: 0.319 local terms energy: -97.562764 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -22.856 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -193.115572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.115572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.150811 (E_RNA) where: Base-Base interactions energy: -101.948 where: short stacking energy: -73.203 Base-Backbone interact. energy: -0.162 local terms energy: -91.040902 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -18.784 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -195.598336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.598336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.598336 (E_RNA) where: Base-Base interactions energy: -113.216 where: short stacking energy: -73.267 Base-Backbone interact. energy: 0.131 local terms energy: -82.513665 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -17.084 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -177.369735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.369735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.377485 (E_RNA) where: Base-Base interactions energy: -96.692 where: short stacking energy: -55.593 Base-Backbone interact. energy: -0.190 local terms energy: -80.495411 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -8.632 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -152.460539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.460539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.460539 (E_RNA) where: Base-Base interactions energy: -91.344 where: short stacking energy: -44.581 Base-Backbone interact. energy: 0.501 local terms energy: -61.617470 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: -1.040 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: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -148.481661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.481661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.496262 (E_RNA) where: Base-Base interactions energy: -83.473 where: short stacking energy: -47.261 Base-Backbone interact. energy: -0.223 local terms energy: -64.799630 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -13.241 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -7.497 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -144.947583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.947583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.947583 (E_RNA) where: Base-Base interactions energy: -71.316 where: short stacking energy: -35.662 Base-Backbone interact. energy: -0.258 local terms energy: -73.373284 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -7.986 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: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -139.021544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.021544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.021544 (E_RNA) where: Base-Base interactions energy: -70.233 where: short stacking energy: -41.400 Base-Backbone interact. energy: -0.216 local terms energy: -68.572503 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -244.131737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.131737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.138669 (E_RNA) where: Base-Base interactions energy: -133.402 where: short stacking energy: -90.952 Base-Backbone interact. energy: -0.070 local terms energy: -110.666604 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -31.030 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -193.972042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.972042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.126879 (E_RNA) where: Base-Base interactions energy: -105.123 where: short stacking energy: -63.596 Base-Backbone interact. energy: -0.130 local terms energy: -88.873706 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -9.727 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -210.579722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.579722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.611507 (E_RNA) where: Base-Base interactions energy: -125.526 where: short stacking energy: -78.086 Base-Backbone interact. energy: -0.106 local terms energy: -84.979862 where: bonds (distance) C4'-P energy: -10.803 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -190.383389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.383389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.383389 (E_RNA) where: Base-Base interactions energy: -101.830 where: short stacking energy: -67.690 Base-Backbone interact. energy: -0.131 local terms energy: -88.422779 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -12.694 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: 187 Temperature: 1.100000 Total energy: -169.126652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.126652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.126652 (E_RNA) where: Base-Base interactions energy: -84.235 where: short stacking energy: -57.490 Base-Backbone interact. energy: -0.128 local terms energy: -84.763922 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -14.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -179.681452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.681452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.681452 (E_RNA) where: Base-Base interactions energy: -93.548 where: short stacking energy: -52.036 Base-Backbone interact. energy: -0.245 local terms energy: -85.888774 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -14.401 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: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -156.497620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.497620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.648367 (E_RNA) where: Base-Base interactions energy: -88.397 where: short stacking energy: -50.788 Base-Backbone interact. energy: -0.220 local terms energy: -68.031239 where: bonds (distance) C4'-P energy: -10.778 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -9.110 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -164.061741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.061741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.159620 (E_RNA) where: Base-Base interactions energy: -80.500 where: short stacking energy: -42.964 Base-Backbone interact. energy: -0.318 local terms energy: -83.341533 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -8.197 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -132.907849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.907849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.057810 (E_RNA) where: Base-Base interactions energy: -57.481 where: short stacking energy: -34.670 Base-Backbone interact. energy: -0.034 local terms energy: -75.543072 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -0.612 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -131.795872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.795872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.046650 (E_RNA) where: Base-Base interactions energy: -71.068 where: short stacking energy: -47.331 Base-Backbone interact. energy: -0.175 local terms energy: -60.803382 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -4.653 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -236.898160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.898160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.898160 (E_RNA) where: Base-Base interactions energy: -135.091 where: short stacking energy: -86.946 Base-Backbone interact. energy: -0.299 local terms energy: -101.508398 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -21.466 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: 188 Temperature: 0.950000 Total energy: -205.072108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.072108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.072108 (E_RNA) where: Base-Base interactions energy: -111.466 where: short stacking energy: -69.585 Base-Backbone interact. energy: -0.194 local terms energy: -93.411824 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -20.482 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: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -225.526808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.526808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.678719 (E_RNA) where: Base-Base interactions energy: -124.045 where: short stacking energy: -82.342 Base-Backbone interact. energy: -0.049 local terms energy: -101.585116 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -23.825 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -182.562431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.562431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.628769 (E_RNA) where: Base-Base interactions energy: -90.676 where: short stacking energy: -56.523 Base-Backbone interact. energy: -0.202 local terms energy: -91.751044 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -11.170 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -210.524504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.524504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.529923 (E_RNA) where: Base-Base interactions energy: -112.545 where: short stacking energy: -73.503 Base-Backbone interact. energy: -1.217 local terms energy: -96.768538 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -23.633 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -195.554451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.554451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.642252 (E_RNA) where: Base-Base interactions energy: -103.222 where: short stacking energy: -64.522 Base-Backbone interact. energy: 0.055 local terms energy: -92.474518 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -178.798858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.798858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.822638 (E_RNA) where: Base-Base interactions energy: -94.769 where: short stacking energy: -62.080 Base-Backbone interact. energy: -0.089 local terms energy: -83.964740 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -17.621 Dist. restrs. and SS energy: 0.024 (S_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: 188 Temperature: 1.250000 Total energy: -146.955715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.955715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.260706 (E_RNA) where: Base-Base interactions energy: -69.450 where: short stacking energy: -38.870 Base-Backbone interact. energy: -0.163 local terms energy: -77.648537 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -6.646 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -146.684763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.684763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.717570 (E_RNA) where: Base-Base interactions energy: -74.684 where: short stacking energy: -43.960 Base-Backbone interact. energy: -1.250 local terms energy: -70.782782 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -7.996 Dist. restrs. and SS energy: 0.033 (S_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: 188 Temperature: 1.350000 Total energy: -135.958657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.958657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.014769 (E_RNA) where: Base-Base interactions energy: -69.999 where: short stacking energy: -41.606 Base-Backbone interact. energy: 0.053 local terms energy: -66.069256 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -9.675 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -244.409445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.409445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.458485 (E_RNA) where: Base-Base interactions energy: -139.891 where: short stacking energy: -94.030 Base-Backbone interact. energy: -0.042 local terms energy: -104.525536 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -228.490635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.490635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.570045 (E_RNA) where: Base-Base interactions energy: -130.965 where: short stacking energy: -87.465 Base-Backbone interact. energy: 0.938 local terms energy: -98.542494 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -21.507 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -211.288297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.288297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.319894 (E_RNA) where: Base-Base interactions energy: -114.719 where: short stacking energy: -77.388 Base-Backbone interact. energy: -0.015 local terms energy: -96.585224 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -17.728 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -204.077682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.077682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.097965 (E_RNA) where: Base-Base interactions energy: -106.477 where: short stacking energy: -66.686 Base-Backbone interact. energy: -0.006 local terms energy: -97.615172 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -178.257353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.257353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.257353 (E_RNA) where: Base-Base interactions energy: -91.482 where: short stacking energy: -59.818 Base-Backbone interact. energy: -1.043 local terms energy: -85.732386 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -11.498 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: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -169.928689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.928689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.004326 (E_RNA) where: Base-Base interactions energy: -93.093 where: short stacking energy: -51.033 Base-Backbone interact. energy: -0.332 local terms energy: -76.578666 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -9.137 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -163.921934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.921934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.972006 (E_RNA) where: Base-Base interactions energy: -87.735 where: short stacking energy: -62.027 Base-Backbone interact. energy: -0.174 local terms energy: -76.062926 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -14.573 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -154.537475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.537475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.537475 (E_RNA) where: Base-Base interactions energy: -80.792 where: short stacking energy: -49.878 Base-Backbone interact. energy: -0.373 local terms energy: -73.372564 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -7.919 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: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -139.792332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.792332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.792332 (E_RNA) where: Base-Base interactions energy: -71.944 where: short stacking energy: -38.765 Base-Backbone interact. energy: -0.092 local terms energy: -67.756172 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -5.627 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: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -138.844230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.844230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.844230 (E_RNA) where: Base-Base interactions energy: -64.588 where: short stacking energy: -41.459 Base-Backbone interact. energy: 0.292 local terms energy: -74.548756 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -3.970 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: 190 Temperature: 0.900000 Total energy: -246.789633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.789633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.808895 (E_RNA) where: Base-Base interactions energy: -137.604 where: short stacking energy: -98.005 Base-Backbone interact. energy: -0.022 local terms energy: -109.182783 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -27.192 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -240.489567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.489567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.489567 (E_RNA) where: Base-Base interactions energy: -132.901 where: short stacking energy: -92.103 Base-Backbone interact. energy: -0.006 local terms energy: -107.582341 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -26.279 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: 190 Temperature: 1.000000 Total energy: -200.706269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.706269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.757670 (E_RNA) where: Base-Base interactions energy: -108.864 where: short stacking energy: -64.878 Base-Backbone interact. energy: 0.393 local terms energy: -92.285809 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -17.658 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -194.356983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.356983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.366922 (E_RNA) where: Base-Base interactions energy: -105.869 where: short stacking energy: -69.111 Base-Backbone interact. energy: -0.115 local terms energy: -88.383049 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -16.538 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -170.806663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.806663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.806663 (E_RNA) where: Base-Base interactions energy: -86.838 where: short stacking energy: -56.422 Base-Backbone interact. energy: -0.434 local terms energy: -83.535465 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -6.911 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: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -146.199457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.199457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.202474 (E_RNA) where: Base-Base interactions energy: -74.575 where: short stacking energy: -44.882 Base-Backbone interact. energy: -0.147 local terms energy: -71.480152 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -3.867 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -166.047918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.047918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.309508 (E_RNA) where: Base-Base interactions energy: -87.948 where: short stacking energy: -53.323 Base-Backbone interact. energy: 0.960 local terms energy: -79.321368 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -13.682 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -156.128384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.128384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.352599 (E_RNA) where: Base-Base interactions energy: -79.409 where: short stacking energy: -48.695 Base-Backbone interact. energy: 0.049 local terms energy: -76.992752 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -10.562 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -142.158947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.158947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.158947 (E_RNA) where: Base-Base interactions energy: -63.471 where: short stacking energy: -44.502 Base-Backbone interact. energy: -0.361 local terms energy: -78.326482 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -10.694 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: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -137.290787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.290787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.310757 (E_RNA) where: Base-Base interactions energy: -80.427 where: short stacking energy: -38.922 Base-Backbone interact. energy: 0.227 local terms energy: -57.111066 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: 0.041 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. 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: -255.165914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.165914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.228202 (E_RNA) where: Base-Base interactions energy: -138.165 where: short stacking energy: -94.547 Base-Backbone interact. energy: -0.021 local terms energy: -117.042864 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -30.820 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -217.249534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.249534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.249534 (E_RNA) where: Base-Base interactions energy: -124.540 where: short stacking energy: -84.835 Base-Backbone interact. energy: -0.035 local terms energy: -92.675145 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -18.783 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: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -214.358266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.358266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.423964 (E_RNA) where: Base-Base interactions energy: -115.357 where: short stacking energy: -78.622 Base-Backbone interact. energy: -0.237 local terms energy: -98.829538 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 0.066 (S_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: 191 Temperature: 1.050000 Total energy: -185.081232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.081232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.081232 (E_RNA) where: Base-Base interactions energy: -101.802 where: short stacking energy: -56.960 Base-Backbone interact. energy: 0.309 local terms energy: -83.587952 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -12.234 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: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -177.794632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.794632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.058895 (E_RNA) where: Base-Base interactions energy: -87.968 where: short stacking energy: -58.323 Base-Backbone interact. energy: -0.032 local terms energy: -90.058393 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -16.511 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -164.185417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.185417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.185417 (E_RNA) where: Base-Base interactions energy: -81.574 where: short stacking energy: -55.950 Base-Backbone interact. energy: -0.330 local terms energy: -82.281727 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -9.571 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: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -155.141070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.141070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.250235 (E_RNA) where: Base-Base interactions energy: -75.565 where: short stacking energy: -35.918 Base-Backbone interact. energy: -0.245 local terms energy: -79.440651 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -9.253 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -147.568920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.568920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.574223 (E_RNA) where: Base-Base interactions energy: -77.764 where: short stacking energy: -42.499 Base-Backbone interact. energy: -0.175 local terms energy: -69.635153 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -1.794 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -152.527718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.527718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.570694 (E_RNA) where: Base-Base interactions energy: -77.514 where: short stacking energy: -45.020 Base-Backbone interact. energy: -0.193 local terms energy: -74.863321 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -7.324 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -132.124002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.124002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.281648 (E_RNA) where: Base-Base interactions energy: -67.581 where: short stacking energy: -41.562 Base-Backbone interact. energy: -0.306 local terms energy: -64.394665 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -7.055 tors. eta vs tors. theta energy: -6.206 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -236.915880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.915880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.946444 (E_RNA) where: Base-Base interactions energy: -139.112 where: short stacking energy: -89.881 Base-Backbone interact. energy: 1.305 local terms energy: -99.139885 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -231.593447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.593447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.634330 (E_RNA) where: Base-Base interactions energy: -130.683 where: short stacking energy: -82.244 Base-Backbone interact. energy: -0.066 local terms energy: -100.885249 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -209.223733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.223733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.277758 (E_RNA) where: Base-Base interactions energy: -113.959 where: short stacking energy: -72.009 Base-Backbone interact. energy: -0.029 local terms energy: -95.289546 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -21.649 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -201.047348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.047348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.047348 (E_RNA) where: Base-Base interactions energy: -116.918 where: short stacking energy: -69.949 Base-Backbone interact. energy: -0.222 local terms energy: -83.907308 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -16.842 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: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -197.072774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.072774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.072774 (E_RNA) where: Base-Base interactions energy: -110.767 where: short stacking energy: -76.985 Base-Backbone interact. energy: 3.322 local terms energy: -89.628352 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -19.841 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -162.068559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.068559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.068559 (E_RNA) where: Base-Base interactions energy: -79.705 where: short stacking energy: -50.025 Base-Backbone interact. energy: -0.205 local terms energy: -82.159056 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -6.128 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: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -159.974908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.974908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.073422 (E_RNA) where: Base-Base interactions energy: -86.727 where: short stacking energy: -55.743 Base-Backbone interact. energy: -0.175 local terms energy: -73.171456 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -9.695 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -150.148854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.148854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.534027 (E_RNA) where: Base-Base interactions energy: -78.986 where: short stacking energy: -50.497 Base-Backbone interact. energy: -0.506 local terms energy: -71.041826 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -5.637 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -142.233594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.233594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.381628 (E_RNA) where: Base-Base interactions energy: -74.107 where: short stacking energy: -47.102 Base-Backbone interact. energy: -0.046 local terms energy: -68.229032 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -4.688 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -141.919839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.919839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.936665 (E_RNA) where: Base-Base interactions energy: -70.769 where: short stacking energy: -41.141 Base-Backbone interact. energy: 0.149 local terms energy: -71.316133 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -10.596 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -237.287207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.287207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.287207 (E_RNA) where: Base-Base interactions energy: -130.504 where: short stacking energy: -92.742 Base-Backbone interact. energy: -0.004 local terms energy: -106.779527 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -26.814 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -215.872074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.872074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.911524 (E_RNA) where: Base-Base interactions energy: -112.358 where: short stacking energy: -71.852 Base-Backbone interact. energy: 1.296 local terms energy: -104.849666 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -23.266 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -219.725653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.725653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.725653 (E_RNA) where: Base-Base interactions energy: -117.461 where: short stacking energy: -74.419 Base-Backbone interact. energy: -0.028 local terms energy: -102.236390 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -23.811 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: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -198.703409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.703409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.739263 (E_RNA) where: Base-Base interactions energy: -103.416 where: short stacking energy: -72.094 Base-Backbone interact. energy: -0.112 local terms energy: -95.211806 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -188.566214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.566214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.593007 (E_RNA) where: Base-Base interactions energy: -104.724 where: short stacking energy: -78.301 Base-Backbone interact. energy: -0.026 local terms energy: -83.843260 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -15.181 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -157.225194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.225194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.234723 (E_RNA) where: Base-Base interactions energy: -86.583 where: short stacking energy: -52.855 Base-Backbone interact. energy: 0.657 local terms energy: -71.309392 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -6.346 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -154.521818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.521818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.521818 (E_RNA) where: Base-Base interactions energy: -81.513 where: short stacking energy: -50.134 Base-Backbone interact. energy: 1.143 local terms energy: -74.151645 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -8.138 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: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -159.177389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.177389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.177389 (E_RNA) where: Base-Base interactions energy: -85.963 where: short stacking energy: -44.146 Base-Backbone interact. energy: -0.840 local terms energy: -72.375312 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -12.280 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -7.502 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: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -155.840642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.840642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.888919 (E_RNA) where: Base-Base interactions energy: -83.702 where: short stacking energy: -44.789 Base-Backbone interact. energy: -0.880 local terms energy: -71.306989 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -5.502 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -142.504254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.504254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.530178 (E_RNA) where: Base-Base interactions energy: -75.805 where: short stacking energy: -43.995 Base-Backbone interact. energy: 1.164 local terms energy: -67.889003 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -12.389 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -4.907 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -239.921061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.921061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.965373 (E_RNA) where: Base-Base interactions energy: -131.428 where: short stacking energy: -94.381 Base-Backbone interact. energy: -0.023 local terms energy: -108.514041 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -30.037 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -220.692115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.692115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.702847 (E_RNA) where: Base-Base interactions energy: -127.377 where: short stacking energy: -81.761 Base-Backbone interact. energy: 0.364 local terms energy: -93.690047 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -23.665 Dist. restrs. and SS energy: 0.011 (S_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: 194 Temperature: 1.000000 Total energy: -211.065485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.065485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.126512 (E_RNA) where: Base-Base interactions energy: -118.887 where: short stacking energy: -81.355 Base-Backbone interact. energy: -0.101 local terms energy: -92.138242 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -182.204305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.204305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.204305 (E_RNA) where: Base-Base interactions energy: -104.178 where: short stacking energy: -67.132 Base-Backbone interact. energy: -0.049 local terms energy: -77.978104 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -14.515 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: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -172.633182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.633182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.633182 (E_RNA) where: Base-Base interactions energy: -94.275 where: short stacking energy: -61.195 Base-Backbone interact. energy: 1.048 local terms energy: -79.405944 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -5.658 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: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -165.910809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.910809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.048390 (E_RNA) where: Base-Base interactions energy: -87.167 where: short stacking energy: -54.140 Base-Backbone interact. energy: 2.224 local terms energy: -81.105525 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -9.743 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -171.630988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.630988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.630988 (E_RNA) where: Base-Base interactions energy: -90.191 where: short stacking energy: -47.960 Base-Backbone interact. energy: -0.065 local terms energy: -81.374870 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -9.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -153.636673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.636673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.698153 (E_RNA) where: Base-Base interactions energy: -75.603 where: short stacking energy: -46.017 Base-Backbone interact. energy: -0.181 local terms energy: -77.914555 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -10.054 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -140.358969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.358969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.380630 (E_RNA) where: Base-Base interactions energy: -69.139 where: short stacking energy: -39.956 Base-Backbone interact. energy: 0.133 local terms energy: -71.374818 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -1.669 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -160.961405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.961405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.102009 (E_RNA) where: Base-Base interactions energy: -94.689 where: short stacking energy: -52.862 Base-Backbone interact. energy: 1.877 local terms energy: -68.289386 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -11.336 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -253.965195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.965195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.178417 (E_RNA) where: Base-Base interactions energy: -150.655 where: short stacking energy: -101.915 Base-Backbone interact. energy: -0.012 local terms energy: -103.511332 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -30.521 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -225.997951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.997951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.031584 (E_RNA) where: Base-Base interactions energy: -133.259 where: short stacking energy: -91.070 Base-Backbone interact. energy: -0.111 local terms energy: -92.661529 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -22.864 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -213.386553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.386553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.386553 (E_RNA) where: Base-Base interactions energy: -121.750 where: short stacking energy: -77.003 Base-Backbone interact. energy: -0.218 local terms energy: -91.418488 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -19.215 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: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -176.686751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.686751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.686751 (E_RNA) where: Base-Base interactions energy: -89.909 where: short stacking energy: -61.963 Base-Backbone interact. energy: -0.023 local terms energy: -86.754204 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -18.068 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: 195 Temperature: 1.100000 Total energy: -168.622379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.622379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.622379 (E_RNA) where: Base-Base interactions energy: -87.398 where: short stacking energy: -54.998 Base-Backbone interact. energy: -0.306 local terms energy: -80.918866 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -11.384 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: 195 Temperature: 1.150000 Total energy: -173.709249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.709249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.709768 (E_RNA) where: Base-Base interactions energy: -94.076 where: short stacking energy: -52.069 Base-Backbone interact. energy: -0.397 local terms energy: -79.236560 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -11.056 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -162.894882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.894882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.921786 (E_RNA) where: Base-Base interactions energy: -81.176 where: short stacking energy: -50.446 Base-Backbone interact. energy: -0.539 local terms energy: -81.207317 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -5.412 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -168.115960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.115960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.115960 (E_RNA) where: Base-Base interactions energy: -88.443 where: short stacking energy: -44.938 Base-Backbone interact. energy: -0.751 local terms energy: -78.922125 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -9.786 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: 195 Temperature: 1.300000 Total energy: -141.604945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.604945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.694971 (E_RNA) where: Base-Base interactions energy: -79.787 where: short stacking energy: -47.767 Base-Backbone interact. energy: -0.530 local terms energy: -61.378724 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -5.251 tors. eta vs tors. theta energy: -5.198 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -148.457242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.457242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.465006 (E_RNA) where: Base-Base interactions energy: -73.122 where: short stacking energy: -42.664 Base-Backbone interact. energy: -0.073 local terms energy: -75.269143 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -7.760 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -230.871658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.871658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.928905 (E_RNA) where: Base-Base interactions energy: -132.905 where: short stacking energy: -89.548 Base-Backbone interact. energy: -0.232 local terms energy: -97.791718 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -211.957678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.957678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.957678 (E_RNA) where: Base-Base interactions energy: -120.866 where: short stacking energy: -79.793 Base-Backbone interact. energy: -0.258 local terms energy: -90.833860 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -18.752 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: 196 Temperature: 1.000000 Total energy: -209.856800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.856800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.856800 (E_RNA) where: Base-Base interactions energy: -118.964 where: short stacking energy: -73.387 Base-Backbone interact. energy: 1.429 local terms energy: -92.321425 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -19.480 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: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -187.157640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.157640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.157940 (E_RNA) where: Base-Base interactions energy: -97.409 where: short stacking energy: -49.940 Base-Backbone interact. energy: -0.212 local terms energy: -89.536985 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -13.452 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: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -177.030101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.030101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.078895 (E_RNA) where: Base-Base interactions energy: -101.261 where: short stacking energy: -57.359 Base-Backbone interact. energy: -0.211 local terms energy: -75.607303 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -10.653 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -178.920418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.920418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.935090 (E_RNA) where: Base-Base interactions energy: -89.758 where: short stacking energy: -53.571 Base-Backbone interact. energy: -0.179 local terms energy: -88.997956 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -7.937 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -146.806638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.806638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.806638 (E_RNA) where: Base-Base interactions energy: -81.275 where: short stacking energy: -53.474 Base-Backbone interact. energy: 2.309 local terms energy: -67.840365 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -10.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -148.826082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.826082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.876426 (E_RNA) where: Base-Base interactions energy: -76.004 where: short stacking energy: -50.923 Base-Backbone interact. energy: -0.058 local terms energy: -72.814478 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -6.301 tors. eta vs tors. theta energy: -12.170 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -148.845200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.845200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.062410 (E_RNA) where: Base-Base interactions energy: -87.652 where: short stacking energy: -40.307 Base-Backbone interact. energy: -0.064 local terms energy: -61.346637 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -10.760 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -4.471 tors. eta vs tors. theta energy: -8.363 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -137.553506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.553506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.553506 (E_RNA) where: Base-Base interactions energy: -72.148 where: short stacking energy: -37.979 Base-Backbone interact. energy: -0.823 local terms energy: -64.583277 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -2.420 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: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -245.379974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.379974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.379974 (E_RNA) where: Base-Base interactions energy: -136.512 where: short stacking energy: -93.395 Base-Backbone interact. energy: -0.015 local terms energy: -108.852449 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -27.995 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: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -224.765822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.765822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.789801 (E_RNA) where: Base-Base interactions energy: -123.930 where: short stacking energy: -81.616 Base-Backbone interact. energy: -0.016 local terms energy: -100.843320 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -197.501955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.501955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.501955 (E_RNA) where: Base-Base interactions energy: -110.761 where: short stacking energy: -55.616 Base-Backbone interact. energy: -0.112 local terms energy: -86.629490 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -13.566 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -189.041207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.041207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.041207 (E_RNA) where: Base-Base interactions energy: -97.665 where: short stacking energy: -66.691 Base-Backbone interact. energy: -0.328 local terms energy: -91.047934 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -16.637 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: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -169.194371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.194371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.334239 (E_RNA) where: Base-Base interactions energy: -85.694 where: short stacking energy: -52.743 Base-Backbone interact. energy: 0.016 local terms energy: -83.656212 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -5.979 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -180.863926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.863926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.882919 (E_RNA) where: Base-Base interactions energy: -99.455 where: short stacking energy: -58.329 Base-Backbone interact. energy: 0.631 local terms energy: -82.059235 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -11.553 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -159.039588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.039588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.217623 (E_RNA) where: Base-Base interactions energy: -80.145 where: short stacking energy: -56.470 Base-Backbone interact. energy: -0.126 local terms energy: -78.946848 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -8.796 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -150.315988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.315988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.315988 (E_RNA) where: Base-Base interactions energy: -62.984 where: short stacking energy: -36.003 Base-Backbone interact. energy: -0.395 local terms energy: -86.936924 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -7.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -144.796161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.796161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.913062 (E_RNA) where: Base-Base interactions energy: -75.496 where: short stacking energy: -34.899 Base-Backbone interact. energy: -0.257 local terms energy: -69.160832 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -4.643 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -97.860607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.860607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.706799 (E_RNA) where: Base-Base interactions energy: -41.117 where: short stacking energy: -25.104 Base-Backbone interact. energy: -0.200 local terms energy: -57.389551 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -1.020 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -239.192296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.192296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.192296 (E_RNA) where: Base-Base interactions energy: -137.066 where: short stacking energy: -100.370 Base-Backbone interact. energy: -0.262 local terms energy: -101.864909 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -226.831193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.831193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.893620 (E_RNA) where: Base-Base interactions energy: -131.307 where: short stacking energy: -86.506 Base-Backbone interact. energy: -0.175 local terms energy: -95.411390 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -24.617 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -206.075347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.075347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.075347 (E_RNA) where: Base-Base interactions energy: -111.345 where: short stacking energy: -73.353 Base-Backbone interact. energy: -0.129 local terms energy: -94.601274 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -24.467 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -212.296070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.296070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.296070 (E_RNA) where: Base-Base interactions energy: -122.021 where: short stacking energy: -77.278 Base-Backbone interact. energy: -0.077 local terms energy: -90.197547 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -18.782 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: 198 Temperature: 1.100000 Total energy: -175.288727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.288727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.543113 (E_RNA) where: Base-Base interactions energy: -97.499 where: short stacking energy: -54.031 Base-Backbone interact. energy: -0.258 local terms energy: -77.786475 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -11.805 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -158.933796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.933796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.933796 (E_RNA) where: Base-Base interactions energy: -76.220 where: short stacking energy: -47.047 Base-Backbone interact. energy: -1.053 local terms energy: -81.661226 where: bonds (distance) C4'-P energy: -10.299 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -12.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -177.230371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.230371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.258539 (E_RNA) where: Base-Base interactions energy: -95.910 where: short stacking energy: -66.176 Base-Backbone interact. energy: 0.320 local terms energy: -81.669034 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -16.977 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -162.355262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.355262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.412420 (E_RNA) where: Base-Base interactions energy: -88.515 where: short stacking energy: -51.186 Base-Backbone interact. energy: 2.460 local terms energy: -76.358053 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -8.001 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -159.788830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.788830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.821444 (E_RNA) where: Base-Base interactions energy: -84.060 where: short stacking energy: -47.752 Base-Backbone interact. energy: 2.210 local terms energy: -77.971494 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -7.122 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -131.773654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.773654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.871430 (E_RNA) where: Base-Base interactions energy: -68.733 where: short stacking energy: -45.994 Base-Backbone interact. energy: -0.194 local terms energy: -62.944658 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -3.078 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -247.488694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.488694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.488694 (E_RNA) where: Base-Base interactions energy: -142.159 where: short stacking energy: -92.459 Base-Backbone interact. energy: -0.017 local terms energy: -105.312256 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -27.870 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -235.503524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.503524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.503524 (E_RNA) where: Base-Base interactions energy: -131.705 where: short stacking energy: -90.328 Base-Backbone interact. energy: -0.125 local terms energy: -103.672599 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -26.237 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: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -195.508523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.508523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.508523 (E_RNA) where: Base-Base interactions energy: -96.402 where: short stacking energy: -69.680 Base-Backbone interact. energy: -0.182 local terms energy: -98.924074 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -20.329 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -202.196870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.196870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.249170 (E_RNA) where: Base-Base interactions energy: -111.539 where: short stacking energy: -64.924 Base-Backbone interact. energy: 1.351 local terms energy: -92.061052 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -14.666 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -180.254824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.254824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.254824 (E_RNA) where: Base-Base interactions energy: -92.945 where: short stacking energy: -52.755 Base-Backbone interact. energy: -0.279 local terms energy: -87.030325 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -10.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -154.255181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.255181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.392443 (E_RNA) where: Base-Base interactions energy: -85.510 where: short stacking energy: -54.727 Base-Backbone interact. energy: -0.636 local terms energy: -68.246797 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -9.557 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -7.934 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -146.449266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.449266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.449266 (E_RNA) where: Base-Base interactions energy: -78.577 where: short stacking energy: -48.696 Base-Backbone interact. energy: 2.088 local terms energy: -69.959603 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -6.298 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: 199 Temperature: 1.250000 Total energy: -151.805399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.805399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.817376 (E_RNA) where: Base-Base interactions energy: -82.720 where: short stacking energy: -51.315 Base-Backbone interact. energy: -0.198 local terms energy: -68.899789 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -5.847 Dist. restrs. and SS energy: 0.012 (S_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: 199 Temperature: 1.300000 Total energy: -138.592263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.592263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.592263 (E_RNA) where: Base-Base interactions energy: -73.020 where: short stacking energy: -36.744 Base-Backbone interact. energy: -0.352 local terms energy: -65.219496 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -5.945 tors. eta vs tors. theta energy: -3.270 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: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -126.016212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.016212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.024143 (E_RNA) where: Base-Base interactions energy: -61.948 where: short stacking energy: -37.132 Base-Backbone interact. energy: -0.128 local terms energy: -63.947749 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -5.288 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -225.461317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.461317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.484214 (E_RNA) where: Base-Base interactions energy: -128.093 where: short stacking energy: -82.278 Base-Backbone interact. energy: -0.219 local terms energy: -97.172960 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -231.608577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.608577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.608577 (E_RNA) where: Base-Base interactions energy: -128.292 where: short stacking energy: -88.042 Base-Backbone interact. energy: -0.079 local terms energy: -103.237770 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -25.145 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: 200 Temperature: 1.000000 Total energy: -209.337606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.337606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.477531 (E_RNA) where: Base-Base interactions energy: -120.504 where: short stacking energy: -67.737 Base-Backbone interact. energy: -0.670 local terms energy: -88.303805 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -18.016 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -182.227763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.227763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.267380 (E_RNA) where: Base-Base interactions energy: -96.292 where: short stacking energy: -62.131 Base-Backbone interact. energy: -0.140 local terms energy: -85.835181 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -16.094 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -180.009603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.009603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.009603 (E_RNA) where: Base-Base interactions energy: -96.992 where: short stacking energy: -62.381 Base-Backbone interact. energy: -0.162 local terms energy: -82.855645 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -13.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -178.104851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.104851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.104851 (E_RNA) where: Base-Base interactions energy: -104.124 where: short stacking energy: -54.563 Base-Backbone interact. energy: -0.241 local terms energy: -73.739833 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -10.930 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: 200 Temperature: 1.200000 Total energy: -146.824974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.824974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.824974 (E_RNA) where: Base-Base interactions energy: -68.793 where: short stacking energy: -37.203 Base-Backbone interact. energy: 0.129 local terms energy: -78.160619 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -3.858 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: 200 Temperature: 1.250000 Total energy: -154.125588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.125588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.143000 (E_RNA) where: Base-Base interactions energy: -82.990 where: short stacking energy: -51.006 Base-Backbone interact. energy: 0.413 local terms energy: -71.565497 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -7.560 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -152.730211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.730211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.074365 (E_RNA) where: Base-Base interactions energy: -85.679 where: short stacking energy: -44.965 Base-Backbone interact. energy: -0.234 local terms energy: -67.161930 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -1.673 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -132.056726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.056726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.056726 (E_RNA) where: Base-Base interactions energy: -67.909 where: short stacking energy: -37.562 Base-Backbone interact. energy: -0.721 local terms energy: -63.426564 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: 1.612 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -244.186809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.186809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.228202 (E_RNA) where: Base-Base interactions energy: -140.459 where: short stacking energy: -100.299 Base-Backbone interact. energy: -0.140 local terms energy: -103.629574 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -28.675 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -221.050054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.050054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.084791 (E_RNA) where: Base-Base interactions energy: -122.937 where: short stacking energy: -74.599 Base-Backbone interact. energy: -0.185 local terms energy: -97.963003 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -196.524094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.524094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.524094 (E_RNA) where: Base-Base interactions energy: -116.383 where: short stacking energy: -67.916 Base-Backbone interact. energy: 0.291 local terms energy: -80.431891 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -11.144 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: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -165.745728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.745728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.760748 (E_RNA) where: Base-Base interactions energy: -79.079 where: short stacking energy: -50.743 Base-Backbone interact. energy: 0.077 local terms energy: -86.757959 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -10.517 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -172.805385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.805385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.805385 (E_RNA) where: Base-Base interactions energy: -93.108 where: short stacking energy: -65.060 Base-Backbone interact. energy: -0.198 local terms energy: -79.499436 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -13.508 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: 201 Temperature: 1.150000 Total energy: -162.075307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.075307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.094031 (E_RNA) where: Base-Base interactions energy: -85.323 where: short stacking energy: -51.466 Base-Backbone interact. energy: -0.070 local terms energy: -76.700996 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -6.826 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -148.994250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.994250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.994250 (E_RNA) where: Base-Base interactions energy: -81.343 where: short stacking energy: -38.215 Base-Backbone interact. energy: -0.386 local terms energy: -67.265575 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -1.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -148.889324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.889324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.938323 (E_RNA) where: Base-Base interactions energy: -72.952 where: short stacking energy: -32.296 Base-Backbone interact. energy: -0.037 local terms energy: -75.948964 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -2.448 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -154.373728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.373728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.373728 (E_RNA) where: Base-Base interactions energy: -89.860 where: short stacking energy: -46.388 Base-Backbone interact. energy: 5.687 local terms energy: -70.201191 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -12.532 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -8.116 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: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -127.867035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.867035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.087055 (E_RNA) where: Base-Base interactions energy: -56.908 where: short stacking energy: -35.766 Base-Backbone interact. energy: -0.663 local terms energy: -70.516389 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: 1.472 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -226.288131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.288131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.288131 (E_RNA) where: Base-Base interactions energy: -127.120 where: short stacking energy: -83.189 Base-Backbone interact. energy: -0.141 local terms energy: -99.027006 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -23.322 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: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -212.579787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.579787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.101480 (E_RNA) where: Base-Base interactions energy: -113.491 where: short stacking energy: -64.285 Base-Backbone interact. energy: -0.184 local terms energy: -99.425990 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -19.074 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -196.721528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.721528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.721528 (E_RNA) where: Base-Base interactions energy: -108.087 where: short stacking energy: -61.889 Base-Backbone interact. energy: -0.521 local terms energy: -88.113781 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -10.428 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: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -193.997428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.997428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.021474 (E_RNA) where: Base-Base interactions energy: -96.163 where: short stacking energy: -65.465 Base-Backbone interact. energy: 0.244 local terms energy: -98.101628 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -15.016 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -173.031163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.031163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.037910 (E_RNA) where: Base-Base interactions energy: -99.093 where: short stacking energy: -54.359 Base-Backbone interact. energy: -0.440 local terms energy: -73.504730 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: -10.331 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -170.186393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.186393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.186393 (E_RNA) where: Base-Base interactions energy: -91.397 where: short stacking energy: -46.713 Base-Backbone interact. energy: 0.634 local terms energy: -79.424020 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -9.391 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: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -154.253568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.253568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.308373 (E_RNA) where: Base-Base interactions energy: -81.711 where: short stacking energy: -48.821 Base-Backbone interact. energy: 1.737 local terms energy: -74.334892 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -7.720 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -141.342637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.342637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.380098 (E_RNA) where: Base-Base interactions energy: -72.088 where: short stacking energy: -33.391 Base-Backbone interact. energy: -0.901 local terms energy: -68.390359 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -1.310 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -144.114024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.114024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.114024 (E_RNA) where: Base-Base interactions energy: -75.293 where: short stacking energy: -40.831 Base-Backbone interact. energy: -0.228 local terms energy: -68.593155 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -2.471 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -151.270155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.270155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.272267 (E_RNA) where: Base-Base interactions energy: -92.402 where: short stacking energy: -59.708 Base-Backbone interact. energy: -0.408 local terms energy: -58.462109 where: bonds (distance) C4'-P energy: -10.110 bonds (distance) P-C4' energy: -11.062 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -7.391 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -251.641120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.641120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.674136 (E_RNA) where: Base-Base interactions energy: -141.108 where: short stacking energy: -93.514 Base-Backbone interact. energy: -0.385 local terms energy: -110.181359 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -29.821 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -219.698524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.698524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.698524 (E_RNA) where: Base-Base interactions energy: -119.722 where: short stacking energy: -76.438 Base-Backbone interact. energy: -0.103 local terms energy: -99.872792 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -23.084 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: 203 Temperature: 1.000000 Total energy: -209.010227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.010227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.020354 (E_RNA) where: Base-Base interactions energy: -115.089 where: short stacking energy: -74.640 Base-Backbone interact. energy: -0.100 local terms energy: -93.831087 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -19.378 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -192.654795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.654795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.654795 (E_RNA) where: Base-Base interactions energy: -100.468 where: short stacking energy: -64.701 Base-Backbone interact. energy: -0.122 local terms energy: -92.064527 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -21.426 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: 203 Temperature: 1.100000 Total energy: -190.764285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.764285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.764285 (E_RNA) where: Base-Base interactions energy: -102.315 where: short stacking energy: -59.757 Base-Backbone interact. energy: -0.135 local terms energy: -88.314555 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -11.029 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: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -171.331845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.331845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.432172 (E_RNA) where: Base-Base interactions energy: -95.165 where: short stacking energy: -56.328 Base-Backbone interact. energy: -0.143 local terms energy: -76.124514 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -7.361 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -173.586242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.586242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.601195 (E_RNA) where: Base-Base interactions energy: -92.984 where: short stacking energy: -59.814 Base-Backbone interact. energy: -0.120 local terms energy: -80.497151 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -13.736 Dist. restrs. and SS energy: 0.015 (S_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: 203 Temperature: 1.250000 Total energy: -150.837279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.837279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.837279 (E_RNA) where: Base-Base interactions energy: -80.821 where: short stacking energy: -47.968 Base-Backbone interact. energy: -1.458 local terms energy: -68.558510 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -5.758 tors. eta vs tors. theta energy: -5.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -142.501778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.501778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.539404 (E_RNA) where: Base-Base interactions energy: -78.221 where: short stacking energy: -49.855 Base-Backbone interact. energy: -0.193 local terms energy: -64.125875 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -2.690 tors. eta vs tors. theta energy: -7.673 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -158.911434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.911434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.911434 (E_RNA) where: Base-Base interactions energy: -82.263 where: short stacking energy: -40.618 Base-Backbone interact. energy: -0.171 local terms energy: -76.477416 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -6.937 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: 204 Temperature: 0.900000 Total energy: -235.570407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.570407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.577225 (E_RNA) where: Base-Base interactions energy: -128.363 where: short stacking energy: -81.552 Base-Backbone interact. energy: -0.013 local terms energy: -107.201937 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -232.487091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.487091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.504090 (E_RNA) where: Base-Base interactions energy: -128.786 where: short stacking energy: -87.080 Base-Backbone interact. energy: 0.082 local terms energy: -103.799890 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -204.425257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.425257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.425257 (E_RNA) where: Base-Base interactions energy: -117.162 where: short stacking energy: -72.418 Base-Backbone interact. energy: -0.200 local terms energy: -87.063305 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -15.921 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: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -190.768485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.768485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.867706 (E_RNA) where: Base-Base interactions energy: -105.224 where: short stacking energy: -72.358 Base-Backbone interact. energy: -0.333 local terms energy: -85.310100 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -18.141 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -187.766224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.766224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.807959 (E_RNA) where: Base-Base interactions energy: -108.165 where: short stacking energy: -67.362 Base-Backbone interact. energy: 0.290 local terms energy: -79.932763 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -15.346 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -156.401237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.401237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.733213 (E_RNA) where: Base-Base interactions energy: -79.567 where: short stacking energy: -51.129 Base-Backbone interact. energy: 0.033 local terms energy: -77.199388 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -8.629 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -158.544586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.544586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.544586 (E_RNA) where: Base-Base interactions energy: -72.737 where: short stacking energy: -39.211 Base-Backbone interact. energy: -0.944 local terms energy: -84.863074 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -6.887 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: 204 Temperature: 1.250000 Total energy: -142.537484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.537484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.537484 (E_RNA) where: Base-Base interactions energy: -70.071 where: short stacking energy: -39.106 Base-Backbone interact. energy: -0.309 local terms energy: -72.157941 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -2.089 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: 204 Temperature: 1.300000 Total energy: -158.251713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.251713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.260335 (E_RNA) where: Base-Base interactions energy: -75.924 where: short stacking energy: -42.326 Base-Backbone interact. energy: -0.063 local terms energy: -82.273106 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -131.255869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.255869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.339735 (E_RNA) where: Base-Base interactions energy: -79.203 where: short stacking energy: -39.223 Base-Backbone interact. energy: -0.615 local terms energy: -51.521362 where: bonds (distance) C4'-P energy: -8.693 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -11.795 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -2.066 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -239.466104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.466104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.466104 (E_RNA) where: Base-Base interactions energy: -133.233 where: short stacking energy: -89.730 Base-Backbone interact. energy: -0.004 local terms energy: -106.228540 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -232.919248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.919248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.029233 (E_RNA) where: Base-Base interactions energy: -139.539 where: short stacking energy: -87.512 Base-Backbone interact. energy: 0.991 local terms energy: -94.481809 where: bonds (distance) C4'-P energy: -11.094 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -27.481 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -215.956566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.956566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.010125 (E_RNA) where: Base-Base interactions energy: -121.250 where: short stacking energy: -79.425 Base-Backbone interact. energy: -0.055 local terms energy: -94.704803 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -19.106 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -185.919089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.919089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.941111 (E_RNA) where: Base-Base interactions energy: -104.327 where: short stacking energy: -65.160 Base-Backbone interact. energy: 0.030 local terms energy: -81.643830 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -12.884 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -185.402382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.402382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.402382 (E_RNA) where: Base-Base interactions energy: -104.550 where: short stacking energy: -58.061 Base-Backbone interact. energy: -0.737 local terms energy: -80.115061 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -12.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -177.645072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.645072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.645072 (E_RNA) where: Base-Base interactions energy: -87.348 where: short stacking energy: -60.170 Base-Backbone interact. energy: -0.374 local terms energy: -89.923576 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -12.944 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: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -148.002929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.002929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.031484 (E_RNA) where: Base-Base interactions energy: -79.681 where: short stacking energy: -46.067 Base-Backbone interact. energy: -0.533 local terms energy: -67.817629 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: -4.186 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -150.527284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.527284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.527779 (E_RNA) where: Base-Base interactions energy: -80.959 where: short stacking energy: -52.890 Base-Backbone interact. energy: -0.138 local terms energy: -69.431243 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -11.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -143.007179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.007179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.016432 (E_RNA) where: Base-Base interactions energy: -68.218 where: short stacking energy: -40.495 Base-Backbone interact. energy: 1.425 local terms energy: -76.223348 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -9.052 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -149.147908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.147908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.147908 (E_RNA) where: Base-Base interactions energy: -82.711 where: short stacking energy: -43.880 Base-Backbone interact. energy: -0.178 local terms energy: -66.259408 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -10.149 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -7.099 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: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -246.551980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.551980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.581294 (E_RNA) where: Base-Base interactions energy: -139.668 where: short stacking energy: -92.559 Base-Backbone interact. energy: -0.016 local terms energy: -106.897790 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -30.238 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -223.423077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.423077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.496217 (E_RNA) where: Base-Base interactions energy: -125.789 where: short stacking energy: -79.901 Base-Backbone interact. energy: -0.074 local terms energy: -97.633193 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -19.784 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -211.296794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.296794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.311931 (E_RNA) where: Base-Base interactions energy: -115.782 where: short stacking energy: -62.706 Base-Backbone interact. energy: -0.146 local terms energy: -95.383658 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -16.457 Dist. restrs. and SS energy: 0.015 (S_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: 206 Temperature: 1.050000 Total energy: -197.209564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.209564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.209564 (E_RNA) where: Base-Base interactions energy: -106.586 where: short stacking energy: -67.493 Base-Backbone interact. energy: -0.139 local terms energy: -90.484630 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -15.849 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -180.286921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.286921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.286921 (E_RNA) where: Base-Base interactions energy: -87.333 where: short stacking energy: -53.418 Base-Backbone interact. energy: 0.502 local terms energy: -93.456076 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -9.757 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: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -169.448999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.448999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.448999 (E_RNA) where: Base-Base interactions energy: -91.230 where: short stacking energy: -51.263 Base-Backbone interact. energy: -0.182 local terms energy: -78.037694 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -7.712 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: 206 Temperature: 1.200000 Total energy: -176.549618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.549618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.596647 (E_RNA) where: Base-Base interactions energy: -98.450 where: short stacking energy: -63.411 Base-Backbone interact. energy: -0.181 local terms energy: -77.965563 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: -15.745 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -149.814736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.814736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.305450 (E_RNA) where: Base-Base interactions energy: -79.799 where: short stacking energy: -53.273 Base-Backbone interact. energy: -0.287 local terms energy: -70.218858 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -8.327 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -160.316983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.316983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.317589 (E_RNA) where: Base-Base interactions energy: -86.420 where: short stacking energy: -47.941 Base-Backbone interact. energy: -0.502 local terms energy: -73.395333 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -9.721 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -151.681711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.681711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.797290 (E_RNA) where: Base-Base interactions energy: -82.160 where: short stacking energy: -40.421 Base-Backbone interact. energy: -0.451 local terms energy: -69.186059 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -8.945 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -239.277282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.277282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.293419 (E_RNA) where: Base-Base interactions energy: -139.356 where: short stacking energy: -94.770 Base-Backbone interact. energy: -0.098 local terms energy: -99.838948 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -25.013 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -223.005887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.005887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.052444 (E_RNA) where: Base-Base interactions energy: -117.913 where: short stacking energy: -76.599 Base-Backbone interact. energy: -0.478 local terms energy: -104.661145 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -20.689 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -209.908638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.908638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.002628 (E_RNA) where: Base-Base interactions energy: -120.405 where: short stacking energy: -61.512 Base-Backbone interact. energy: -0.227 local terms energy: -89.371441 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -7.268 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -186.527823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.527823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.527823 (E_RNA) where: Base-Base interactions energy: -103.115 where: short stacking energy: -70.095 Base-Backbone interact. energy: -0.391 local terms energy: -83.021418 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -12.920 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: 207 Temperature: 1.100000 Total energy: -170.288321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.288321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.288321 (E_RNA) where: Base-Base interactions energy: -88.482 where: short stacking energy: -54.347 Base-Backbone interact. energy: -0.784 local terms energy: -81.022201 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -9.973 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: 207 Temperature: 1.150000 Total energy: -171.391023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.391023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.491406 (E_RNA) where: Base-Base interactions energy: -92.023 where: short stacking energy: -44.673 Base-Backbone interact. energy: 0.052 local terms energy: -79.520672 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -11.264 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -12.542 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -168.618888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.618888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.631691 (E_RNA) where: Base-Base interactions energy: -94.295 where: short stacking energy: -53.126 Base-Backbone interact. energy: -0.248 local terms energy: -74.089253 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -6.941 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -164.392915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.392915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.392915 (E_RNA) where: Base-Base interactions energy: -98.485 where: short stacking energy: -57.343 Base-Backbone interact. energy: -0.711 local terms energy: -65.196792 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -3.625 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -10.256 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: 207 Temperature: 1.300000 Total energy: -141.358469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.358469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.477962 (E_RNA) where: Base-Base interactions energy: -60.850 where: short stacking energy: -40.258 Base-Backbone interact. energy: 1.844 local terms energy: -82.472516 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -4.275 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -145.727435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.727435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.730026 (E_RNA) where: Base-Base interactions energy: -70.679 where: short stacking energy: -40.642 Base-Backbone interact. energy: -0.096 local terms energy: -74.954674 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -4.325 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -252.490251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.490251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.582838 (E_RNA) where: Base-Base interactions energy: -145.728 where: short stacking energy: -102.838 Base-Backbone interact. energy: -0.022 local terms energy: -106.832839 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -221.365351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.365351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.365351 (E_RNA) where: Base-Base interactions energy: -128.828 where: short stacking energy: -84.401 Base-Backbone interact. energy: -0.061 local terms energy: -92.476704 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -17.463 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: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -210.706138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.706138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.707641 (E_RNA) where: Base-Base interactions energy: -120.728 where: short stacking energy: -72.015 Base-Backbone interact. energy: -0.184 local terms energy: -89.795189 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -12.477 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -196.573271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.573271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.677996 (E_RNA) where: Base-Base interactions energy: -100.723 where: short stacking energy: -73.273 Base-Backbone interact. energy: -0.620 local terms energy: -95.334727 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -17.546 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -180.973082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.973082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.025716 (E_RNA) where: Base-Base interactions energy: -96.607 where: short stacking energy: -57.871 Base-Backbone interact. energy: -0.542 local terms energy: -83.876809 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -14.932 Dist. restrs. and SS energy: 0.053 (S_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: 208 Temperature: 1.150000 Total energy: -178.179718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.179718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.196628 (E_RNA) where: Base-Base interactions energy: -97.751 where: short stacking energy: -67.324 Base-Backbone interact. energy: -0.161 local terms energy: -80.284928 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -5.216 tors. eta vs tors. theta energy: -19.793 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -157.601865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.601865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.601865 (E_RNA) where: Base-Base interactions energy: -82.614 where: short stacking energy: -47.585 Base-Backbone interact. energy: -0.079 local terms energy: -74.908984 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -13.687 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: 208 Temperature: 1.250000 Total energy: -160.618621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.618621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.640101 (E_RNA) where: Base-Base interactions energy: -80.863 where: short stacking energy: -41.942 Base-Backbone interact. energy: -1.431 local terms energy: -78.346363 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -8.902 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -146.866192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.866192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.940965 (E_RNA) where: Base-Base interactions energy: -74.885 where: short stacking energy: -46.206 Base-Backbone interact. energy: -1.155 local terms energy: -70.900841 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: 0.436 tors. eta vs tors. theta energy: -12.243 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -138.873374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.873374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.873374 (E_RNA) where: Base-Base interactions energy: -75.467 where: short stacking energy: -38.940 Base-Backbone interact. energy: 0.598 local terms energy: -64.004110 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -1.510 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: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -233.694841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.694841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.694841 (E_RNA) where: Base-Base interactions energy: -126.958 where: short stacking energy: -83.111 Base-Backbone interact. energy: 0.118 local terms energy: -106.855237 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -22.132 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: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -207.443156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.443156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.443156 (E_RNA) where: Base-Base interactions energy: -122.817 where: short stacking energy: -80.218 Base-Backbone interact. energy: -0.524 local terms energy: -84.101958 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -13.421 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: 209 Temperature: 1.000000 Total energy: -208.224032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.224032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.224032 (E_RNA) where: Base-Base interactions energy: -112.730 where: short stacking energy: -68.425 Base-Backbone interact. energy: -0.079 local terms energy: -95.415218 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -21.115 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: 209 Temperature: 1.050000 Total energy: -188.580178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.580178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.619069 (E_RNA) where: Base-Base interactions energy: -113.193 where: short stacking energy: -69.008 Base-Backbone interact. energy: -0.166 local terms energy: -75.260398 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -14.422 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -185.182059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.182059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.182059 (E_RNA) where: Base-Base interactions energy: -104.502 where: short stacking energy: -63.058 Base-Backbone interact. energy: -0.228 local terms energy: -80.452599 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -13.904 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: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -176.401261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.401261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.577557 (E_RNA) where: Base-Base interactions energy: -99.330 where: short stacking energy: -56.998 Base-Backbone interact. energy: -0.623 local terms energy: -76.625136 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -12.105 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -162.364970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.364970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.446569 (E_RNA) where: Base-Base interactions energy: -81.824 where: short stacking energy: -41.523 Base-Backbone interact. energy: -0.034 local terms energy: -80.588829 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -10.969 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -154.725318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.725318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.725318 (E_RNA) where: Base-Base interactions energy: -73.283 where: short stacking energy: -43.067 Base-Backbone interact. energy: -0.230 local terms energy: -81.211671 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -10.801 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: 209 Temperature: 1.300000 Total energy: -153.438015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.438015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.438015 (E_RNA) where: Base-Base interactions energy: -81.869 where: short stacking energy: -51.406 Base-Backbone interact. energy: -0.648 local terms energy: -70.920332 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -9.248 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: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -127.853409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.853409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.956874 (E_RNA) where: Base-Base interactions energy: -66.721 where: short stacking energy: -28.938 Base-Backbone interact. energy: -0.379 local terms energy: -60.856634 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -0.666 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -239.330193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.330193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.392443 (E_RNA) where: Base-Base interactions energy: -129.236 where: short stacking energy: -89.039 Base-Backbone interact. energy: 0.303 local terms energy: -110.459873 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -25.724 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -214.322395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.322395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.367607 (E_RNA) where: Base-Base interactions energy: -121.062 where: short stacking energy: -75.138 Base-Backbone interact. energy: -0.109 local terms energy: -93.196718 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -18.676 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -226.678646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.678646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.678646 (E_RNA) where: Base-Base interactions energy: -126.446 where: short stacking energy: -83.959 Base-Backbone interact. energy: -0.142 local terms energy: -100.090051 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -24.480 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: 210 Temperature: 1.050000 Total energy: -213.307307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.307307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.313072 (E_RNA) where: Base-Base interactions energy: -123.201 where: short stacking energy: -78.883 Base-Backbone interact. energy: 2.388 local terms energy: -92.500232 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -19.335 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -182.814138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.814138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.900926 (E_RNA) where: Base-Base interactions energy: -102.001 where: short stacking energy: -59.695 Base-Backbone interact. energy: -0.242 local terms energy: -80.658338 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -9.802 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -171.630156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.630156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.636522 (E_RNA) where: Base-Base interactions energy: -86.080 where: short stacking energy: -55.153 Base-Backbone interact. energy: -0.060 local terms energy: -85.496772 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -9.728 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -160.739751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.739751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.739751 (E_RNA) where: Base-Base interactions energy: -87.036 where: short stacking energy: -55.756 Base-Backbone interact. energy: -0.116 local terms energy: -73.586932 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -11.829 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: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -146.421863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.421863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.434072 (E_RNA) where: Base-Base interactions energy: -73.776 where: short stacking energy: -50.667 Base-Backbone interact. energy: 0.524 local terms energy: -73.182111 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -3.872 tors. eta vs tors. theta energy: -12.231 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -153.833107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.833107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.833107 (E_RNA) where: Base-Base interactions energy: -80.298 where: short stacking energy: -44.321 Base-Backbone interact. energy: -0.214 local terms energy: -73.321129 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -9.446 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: 210 Temperature: 1.350000 Total energy: -141.383219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.383219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.390026 (E_RNA) where: Base-Base interactions energy: -88.823 where: short stacking energy: -44.351 Base-Backbone interact. energy: -0.428 local terms energy: -52.139396 where: bonds (distance) C4'-P energy: -9.233 bonds (distance) P-C4' energy: -11.126 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -2.828 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -237.848890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.848890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.905797 (E_RNA) where: Base-Base interactions energy: -137.036 where: short stacking energy: -95.104 Base-Backbone interact. energy: -0.028 local terms energy: -100.842167 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -216.053696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.053696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.082986 (E_RNA) where: Base-Base interactions energy: -117.727 where: short stacking energy: -70.430 Base-Backbone interact. energy: -0.117 local terms energy: -98.239803 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -17.700 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -217.639744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.639744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.656238 (E_RNA) where: Base-Base interactions energy: -120.624 where: short stacking energy: -86.338 Base-Backbone interact. energy: -0.016 local terms energy: -97.015565 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -21.510 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -210.505990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.505990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.534826 (E_RNA) where: Base-Base interactions energy: -117.571 where: short stacking energy: -76.772 Base-Backbone interact. energy: -0.040 local terms energy: -92.924161 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -16.938 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -191.458492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.458492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.458492 (E_RNA) where: Base-Base interactions energy: -113.857 where: short stacking energy: -74.665 Base-Backbone interact. energy: -0.014 local terms energy: -77.587608 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -12.298 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -13.868 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: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -166.340685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.340685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.340685 (E_RNA) where: Base-Base interactions energy: -74.317 where: short stacking energy: -49.222 Base-Backbone interact. energy: -0.539 local terms energy: -91.484660 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -12.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -146.584771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.584771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.625106 (E_RNA) where: Base-Base interactions energy: -81.809 where: short stacking energy: -57.260 Base-Backbone interact. energy: -0.208 local terms energy: -64.608459 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -8.904 flat angles C4'-P-C4' energy: -8.740 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -9.426 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -172.509137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.509137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.529786 (E_RNA) where: Base-Base interactions energy: -94.824 where: short stacking energy: -62.833 Base-Backbone interact. energy: -0.218 local terms energy: -77.488466 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -13.084 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -131.437734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.437734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.465071 (E_RNA) where: Base-Base interactions energy: -64.225 where: short stacking energy: -36.664 Base-Backbone interact. energy: -0.224 local terms energy: -67.015518 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -0.803 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -128.594829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.594829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.597354 (E_RNA) where: Base-Base interactions energy: -59.950 where: short stacking energy: -36.296 Base-Backbone interact. energy: 0.151 local terms energy: -68.798707 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -7.492 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -239.622893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.622893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.640037 (E_RNA) where: Base-Base interactions energy: -134.622 where: short stacking energy: -91.257 Base-Backbone interact. energy: -0.098 local terms energy: -104.920816 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -209.819284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.819284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.849841 (E_RNA) where: Base-Base interactions energy: -113.305 where: short stacking energy: -71.986 Base-Backbone interact. energy: 0.908 local terms energy: -97.452621 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -201.139032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.139032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.143080 (E_RNA) where: Base-Base interactions energy: -122.009 where: short stacking energy: -77.213 Base-Backbone interact. energy: -0.008 local terms energy: -79.125393 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -17.803 Dist. restrs. and SS energy: 0.004 (S_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: 212 Temperature: 1.050000 Total energy: -198.021244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.021244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.092100 (E_RNA) where: Base-Base interactions energy: -105.864 where: short stacking energy: -66.722 Base-Backbone interact. energy: -0.038 local terms energy: -92.189763 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -19.541 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -189.455874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.455874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.468322 (E_RNA) where: Base-Base interactions energy: -101.838 where: short stacking energy: -60.886 Base-Backbone interact. energy: -0.120 local terms energy: -87.510431 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -15.584 Dist. restrs. and SS energy: 0.012 (S_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: 212 Temperature: 1.150000 Total energy: -162.753740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.753740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.768551 (E_RNA) where: Base-Base interactions energy: -76.312 where: short stacking energy: -46.198 Base-Backbone interact. energy: -0.332 local terms energy: -86.124133 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -8.406 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -184.817669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.817669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.887335 (E_RNA) where: Base-Base interactions energy: -102.231 where: short stacking energy: -61.002 Base-Backbone interact. energy: -0.621 local terms energy: -82.034715 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -11.048 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -161.158400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.158400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.158400 (E_RNA) where: Base-Base interactions energy: -89.184 where: short stacking energy: -55.592 Base-Backbone interact. energy: -0.242 local terms energy: -71.732420 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -7.005 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: 212 Temperature: 1.300000 Total energy: -151.371949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.371949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.371949 (E_RNA) where: Base-Base interactions energy: -81.647 where: short stacking energy: -45.893 Base-Backbone interact. energy: 0.537 local terms energy: -70.261852 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -9.255 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: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -120.695908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.695908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.704316 (E_RNA) where: Base-Base interactions energy: -60.047 where: short stacking energy: -28.651 Base-Backbone interact. energy: 1.318 local terms energy: -61.975666 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -11.112 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: 0.412 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -238.035134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.035134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.057982 (E_RNA) where: Base-Base interactions energy: -137.348 where: short stacking energy: -89.923 Base-Backbone interact. energy: -0.039 local terms energy: -100.671039 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -24.810 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -217.154343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.154343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.164580 (E_RNA) where: Base-Base interactions energy: -115.907 where: short stacking energy: -73.680 Base-Backbone interact. energy: -0.128 local terms energy: -101.129740 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -21.661 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -224.309177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.309177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.315706 (E_RNA) where: Base-Base interactions energy: -129.004 where: short stacking energy: -88.784 Base-Backbone interact. energy: -0.124 local terms energy: -95.188408 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -210.640176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.640176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.658954 (E_RNA) where: Base-Base interactions energy: -120.523 where: short stacking energy: -70.895 Base-Backbone interact. energy: -0.149 local terms energy: -89.987189 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -20.382 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -189.763041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.763041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.763041 (E_RNA) where: Base-Base interactions energy: -98.574 where: short stacking energy: -60.731 Base-Backbone interact. energy: -0.193 local terms energy: -90.996367 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -16.584 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: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -179.091745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.091745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.151678 (E_RNA) where: Base-Base interactions energy: -98.922 where: short stacking energy: -58.377 Base-Backbone interact. energy: -0.223 local terms energy: -80.006489 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -159.919492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.919492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.206796 (E_RNA) where: Base-Base interactions energy: -79.404 where: short stacking energy: -54.371 Base-Backbone interact. energy: -0.358 local terms energy: -80.444567 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -5.833 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -153.600432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.600432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.698195 (E_RNA) where: Base-Base interactions energy: -81.554 where: short stacking energy: -44.395 Base-Backbone interact. energy: -0.120 local terms energy: -72.023915 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -2.032 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -166.343105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.343105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.343105 (E_RNA) where: Base-Base interactions energy: -95.411 where: short stacking energy: -45.512 Base-Backbone interact. energy: -0.867 local terms energy: -70.064610 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -8.114 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: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -136.976584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.976584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.051006 (E_RNA) where: Base-Base interactions energy: -78.834 where: short stacking energy: -43.195 Base-Backbone interact. energy: 5.772 local terms energy: -63.988966 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -4.605 tors. eta vs tors. theta energy: -6.867 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -250.087107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.087107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.087107 (E_RNA) where: Base-Base interactions energy: -142.250 where: short stacking energy: -97.773 Base-Backbone interact. energy: -0.316 local terms energy: -107.521108 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -26.140 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: 214 Temperature: 0.950000 Total energy: -230.351142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.351142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.468606 (E_RNA) where: Base-Base interactions energy: -127.648 where: short stacking energy: -83.308 Base-Backbone interact. energy: -0.102 local terms energy: -102.718535 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -204.082830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.082830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.094025 (E_RNA) where: Base-Base interactions energy: -113.622 where: short stacking energy: -69.877 Base-Backbone interact. energy: -0.246 local terms energy: -90.226356 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -14.840 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -182.911257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.911257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.928733 (E_RNA) where: Base-Base interactions energy: -98.345 where: short stacking energy: -64.181 Base-Backbone interact. energy: -0.376 local terms energy: -84.207945 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -15.727 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -191.039995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.039995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.039995 (E_RNA) where: Base-Base interactions energy: -106.846 where: short stacking energy: -65.878 Base-Backbone interact. energy: -0.306 local terms energy: -83.887882 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -12.186 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: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -185.874414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.874414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.883174 (E_RNA) where: Base-Base interactions energy: -105.034 where: short stacking energy: -60.460 Base-Backbone interact. energy: -0.073 local terms energy: -80.775971 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -10.054 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -160.465766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.465766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.465766 (E_RNA) where: Base-Base interactions energy: -90.435 where: short stacking energy: -43.448 Base-Backbone interact. energy: -0.560 local terms energy: -69.471123 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -11.600 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -8.394 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: 214 Temperature: 1.250000 Total energy: -152.275526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.275526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.300649 (E_RNA) where: Base-Base interactions energy: -75.560 where: short stacking energy: -48.620 Base-Backbone interact. energy: -0.638 local terms energy: -76.102191 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -155.357160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.357160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.433505 (E_RNA) where: Base-Base interactions energy: -88.492 where: short stacking energy: -48.987 Base-Backbone interact. energy: 0.482 local terms energy: -67.423192 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -5.775 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -140.905655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.905655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.918657 (E_RNA) where: Base-Base interactions energy: -75.928 where: short stacking energy: -43.438 Base-Backbone interact. energy: -0.146 local terms energy: -64.843946 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -5.279 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -241.606165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.606165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.642459 (E_RNA) where: Base-Base interactions energy: -128.219 where: short stacking energy: -85.338 Base-Backbone interact. energy: -0.067 local terms energy: -113.356003 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -228.861030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.861030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.428029 (E_RNA) where: Base-Base interactions energy: -131.417 where: short stacking energy: -89.349 Base-Backbone interact. energy: -0.088 local terms energy: -97.922906 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -25.862 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -221.209035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.209035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.209035 (E_RNA) where: Base-Base interactions energy: -128.467 where: short stacking energy: -80.223 Base-Backbone interact. energy: -0.814 local terms energy: -91.927819 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -20.650 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: 215 Temperature: 1.050000 Total energy: -200.700920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.700920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.700920 (E_RNA) where: Base-Base interactions energy: -114.693 where: short stacking energy: -67.423 Base-Backbone interact. energy: -0.183 local terms energy: -85.825191 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -16.006 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: 215 Temperature: 1.100000 Total energy: -175.282229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.282229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.305377 (E_RNA) where: Base-Base interactions energy: -83.995 where: short stacking energy: -57.038 Base-Backbone interact. energy: 0.068 local terms energy: -91.378440 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -12.478 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -179.395146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.395146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.395146 (E_RNA) where: Base-Base interactions energy: -98.760 where: short stacking energy: -65.176 Base-Backbone interact. energy: 0.176 local terms energy: -80.810592 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -17.655 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: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -177.057647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.057647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.057647 (E_RNA) where: Base-Base interactions energy: -96.043 where: short stacking energy: -58.672 Base-Backbone interact. energy: -0.056 local terms energy: -80.958617 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -13.675 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: 215 Temperature: 1.250000 Total energy: -155.094332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.094332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.170340 (E_RNA) where: Base-Base interactions energy: -79.690 where: short stacking energy: -55.618 Base-Backbone interact. energy: -0.237 local terms energy: -75.243239 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -12.792 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -149.177961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.177961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.180585 (E_RNA) where: Base-Base interactions energy: -65.297 where: short stacking energy: -34.915 Base-Backbone interact. energy: -0.070 local terms energy: -83.814324 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 0.003 (S_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: -130.530789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.530789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.636704 (E_RNA) where: Base-Base interactions energy: -68.689 where: short stacking energy: -45.757 Base-Backbone interact. energy: -0.126 local terms energy: -61.821974 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -10.066 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -249.472163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.472163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.472163 (E_RNA) where: Base-Base interactions energy: -148.736 where: short stacking energy: -100.842 Base-Backbone interact. energy: -0.112 local terms energy: -100.623548 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -238.313654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.313654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.320537 (E_RNA) where: Base-Base interactions energy: -138.514 where: short stacking energy: -91.032 Base-Backbone interact. energy: -0.078 local terms energy: -99.729281 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -26.886 Dist. restrs. and SS energy: 0.007 (S_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: 216 Temperature: 1.000000 Total energy: -217.301506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.301506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.301506 (E_RNA) where: Base-Base interactions energy: -125.788 where: short stacking energy: -83.428 Base-Backbone interact. energy: -0.148 local terms energy: -91.366362 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -19.871 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: 216 Temperature: 1.050000 Total energy: -185.832260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.832260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.832260 (E_RNA) where: Base-Base interactions energy: -105.030 where: short stacking energy: -64.143 Base-Backbone interact. energy: 0.768 local terms energy: -81.569577 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -14.171 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: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -195.170843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.170843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.175033 (E_RNA) where: Base-Base interactions energy: -110.236 where: short stacking energy: -65.851 Base-Backbone interact. energy: 0.969 local terms energy: -85.908038 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -15.062 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -157.869709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.869709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.953703 (E_RNA) where: Base-Base interactions energy: -82.978 where: short stacking energy: -53.683 Base-Backbone interact. energy: -0.201 local terms energy: -74.774835 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -5.670 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -152.027071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.027071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.572352 (E_RNA) where: Base-Base interactions energy: -76.528 where: short stacking energy: -45.649 Base-Backbone interact. energy: -0.372 local terms energy: -75.672778 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -12.188 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -156.035322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.035322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.035615 (E_RNA) where: Base-Base interactions energy: -73.554 where: short stacking energy: -35.841 Base-Backbone interact. energy: -0.570 local terms energy: -81.911444 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -7.796 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: 216 Temperature: 1.300000 Total energy: -145.642770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.642770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.689483 (E_RNA) where: Base-Base interactions energy: -75.430 where: short stacking energy: -43.518 Base-Backbone interact. energy: -0.110 local terms energy: -70.149535 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -8.889 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -14.425 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -134.760932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.760932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.821632 (E_RNA) where: Base-Base interactions energy: -60.090 where: short stacking energy: -32.218 Base-Backbone interact. energy: -0.137 local terms energy: -74.594310 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -2.755 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -237.983759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.983759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.014174 (E_RNA) where: Base-Base interactions energy: -133.548 where: short stacking energy: -86.044 Base-Backbone interact. energy: 0.041 local terms energy: -104.507929 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -24.054 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -221.663062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.663062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.671784 (E_RNA) where: Base-Base interactions energy: -114.504 where: short stacking energy: -76.133 Base-Backbone interact. energy: 0.268 local terms energy: -107.435882 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -23.980 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -212.911034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.911034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.911034 (E_RNA) where: Base-Base interactions energy: -119.562 where: short stacking energy: -83.878 Base-Backbone interact. energy: -0.014 local terms energy: -93.334691 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -19.059 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: 217 Temperature: 1.050000 Total energy: -185.064556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.064556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.064556 (E_RNA) where: Base-Base interactions energy: -94.893 where: short stacking energy: -62.544 Base-Backbone interact. energy: -0.661 local terms energy: -89.510789 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -13.195 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: 217 Temperature: 1.100000 Total energy: -185.750871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.750871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.750871 (E_RNA) where: Base-Base interactions energy: -104.858 where: short stacking energy: -60.764 Base-Backbone interact. energy: -0.188 local terms energy: -80.704807 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -6.142 tors. eta vs tors. theta energy: -13.903 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: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -173.402017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.402017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.447030 (E_RNA) where: Base-Base interactions energy: -91.548 where: short stacking energy: -58.027 Base-Backbone interact. energy: -0.117 local terms energy: -81.781630 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -13.313 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -149.128061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.128061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.303557 (E_RNA) where: Base-Base interactions energy: -69.817 where: short stacking energy: -44.420 Base-Backbone interact. energy: 0.241 local terms energy: -79.726821 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -4.802 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -137.986426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.986426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.986426 (E_RNA) where: Base-Base interactions energy: -64.194 where: short stacking energy: -33.754 Base-Backbone interact. energy: -0.074 local terms energy: -73.718701 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -2.259 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: 217 Temperature: 1.300000 Total energy: -148.264572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.264572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.268101 (E_RNA) where: Base-Base interactions energy: -79.731 where: short stacking energy: -40.998 Base-Backbone interact. energy: -0.132 local terms energy: -68.404830 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -5.044 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -139.632784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.632784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.632784 (E_RNA) where: Base-Base interactions energy: -71.090 where: short stacking energy: -46.882 Base-Backbone interact. energy: -0.191 local terms energy: -68.351887 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -10.988 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -9.829 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: 218 Temperature: 0.900000 Total energy: -226.071103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.071103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.113988 (E_RNA) where: Base-Base interactions energy: -120.155 where: short stacking energy: -75.219 Base-Backbone interact. energy: -0.104 local terms energy: -105.854603 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -19.996 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -229.953400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.953400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.953400 (E_RNA) where: Base-Base interactions energy: -132.813 where: short stacking energy: -85.989 Base-Backbone interact. energy: -0.005 local terms energy: -97.135053 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -21.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -217.429557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.429557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.429557 (E_RNA) where: Base-Base interactions energy: -121.224 where: short stacking energy: -72.077 Base-Backbone interact. energy: -0.071 local terms energy: -96.134483 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -21.534 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: 218 Temperature: 1.050000 Total energy: -216.733742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.733742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.742103 (E_RNA) where: Base-Base interactions energy: -121.978 where: short stacking energy: -78.569 Base-Backbone interact. energy: 1.518 local terms energy: -96.282001 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -166.121699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.121699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.361772 (E_RNA) where: Base-Base interactions energy: -81.898 where: short stacking energy: -57.635 Base-Backbone interact. energy: -0.553 local terms energy: -83.910363 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -11.556 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -182.413366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.413366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.721674 (E_RNA) where: Base-Base interactions energy: -95.205 where: short stacking energy: -60.457 Base-Backbone interact. energy: -0.480 local terms energy: -87.036860 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -12.206 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -164.388466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.388466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.388466 (E_RNA) where: Base-Base interactions energy: -80.331 where: short stacking energy: -42.443 Base-Backbone interact. energy: -0.191 local terms energy: -83.866729 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -12.467 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: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -157.909592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.909592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.204751 (E_RNA) where: Base-Base interactions energy: -90.128 where: short stacking energy: -55.510 Base-Backbone interact. energy: -0.332 local terms energy: -67.744693 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -12.025 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -11.032 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -150.248902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.248902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.390667 (E_RNA) where: Base-Base interactions energy: -70.579 where: short stacking energy: -41.923 Base-Backbone interact. energy: -0.064 local terms energy: -79.747563 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -9.486 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -134.112606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.112606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.112606 (E_RNA) where: Base-Base interactions energy: -70.336 where: short stacking energy: -38.875 Base-Backbone interact. energy: -0.496 local terms energy: -63.280636 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -2.291 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: 219 Temperature: 0.900000 Total energy: -220.116741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.116741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.150571 (E_RNA) where: Base-Base interactions energy: -126.977 where: short stacking energy: -85.064 Base-Backbone interact. energy: -0.030 local terms energy: -93.143197 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -20.611 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -219.981784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.981784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.981784 (E_RNA) where: Base-Base interactions energy: -124.597 where: short stacking energy: -79.569 Base-Backbone interact. energy: -0.141 local terms energy: -95.243947 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -195.773944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.773944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.773944 (E_RNA) where: Base-Base interactions energy: -104.882 where: short stacking energy: -66.569 Base-Backbone interact. energy: -0.206 local terms energy: -90.686262 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -11.195 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: 219 Temperature: 1.050000 Total energy: -200.131111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.131111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.131111 (E_RNA) where: Base-Base interactions energy: -110.160 where: short stacking energy: -62.787 Base-Backbone interact. energy: 1.714 local terms energy: -91.685367 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -15.991 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: 219 Temperature: 1.100000 Total energy: -190.848172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.848172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.006553 (E_RNA) where: Base-Base interactions energy: -109.844 where: short stacking energy: -73.771 Base-Backbone interact. energy: -0.017 local terms energy: -81.146049 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -6.401 tors. eta vs tors. theta energy: -16.268 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -179.963631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.963631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.987361 (E_RNA) where: Base-Base interactions energy: -92.762 where: short stacking energy: -64.305 Base-Backbone interact. energy: -0.124 local terms energy: -87.101726 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -13.921 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -162.891078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.891078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.891078 (E_RNA) where: Base-Base interactions energy: -86.089 where: short stacking energy: -48.911 Base-Backbone interact. energy: -0.298 local terms energy: -76.503865 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -11.694 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: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -141.237229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.237229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.266671 (E_RNA) where: Base-Base interactions energy: -80.043 where: short stacking energy: -53.999 Base-Backbone interact. energy: 1.359 local terms energy: -62.582801 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -3.185 tors. eta vs tors. theta energy: -10.268 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -151.119682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.119682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.126817 (E_RNA) where: Base-Base interactions energy: -81.243 where: short stacking energy: -40.435 Base-Backbone interact. energy: 0.353 local terms energy: -70.236149 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -5.143 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -130.245443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.245443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.270501 (E_RNA) where: Base-Base interactions energy: -61.286 where: short stacking energy: -32.184 Base-Backbone interact. energy: -0.940 local terms energy: -68.044964 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: 2.073 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -232.053354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.053354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.053354 (E_RNA) where: Base-Base interactions energy: -127.194 where: short stacking energy: -78.371 Base-Backbone interact. energy: -0.109 local terms energy: -104.750055 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -24.013 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: 220 Temperature: 0.950000 Total energy: -215.451000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.451000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.451000 (E_RNA) where: Base-Base interactions energy: -123.880 where: short stacking energy: -75.890 Base-Backbone interact. energy: -0.037 local terms energy: -91.533983 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -19.793 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -207.459266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.459266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.459266 (E_RNA) where: Base-Base interactions energy: -117.120 where: short stacking energy: -74.646 Base-Backbone interact. energy: -0.112 local terms energy: -90.227425 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -17.897 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: 220 Temperature: 1.050000 Total energy: -200.821787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.821787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.826919 (E_RNA) where: Base-Base interactions energy: -107.698 where: short stacking energy: -66.603 Base-Backbone interact. energy: -0.677 local terms energy: -92.451021 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -19.361 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -185.562122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.562122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.562122 (E_RNA) where: Base-Base interactions energy: -99.248 where: short stacking energy: -66.626 Base-Backbone interact. energy: -0.020 local terms energy: -86.293297 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -15.074 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: 220 Temperature: 1.150000 Total energy: -152.832390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.832390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.832390 (E_RNA) where: Base-Base interactions energy: -77.371 where: short stacking energy: -46.428 Base-Backbone interact. energy: -0.479 local terms energy: -74.983083 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -7.827 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: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -173.117105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.117105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.117105 (E_RNA) where: Base-Base interactions energy: -100.044 where: short stacking energy: -62.401 Base-Backbone interact. energy: -0.009 local terms energy: -73.063830 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -8.012 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: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -155.706491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.706491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.741721 (E_RNA) where: Base-Base interactions energy: -78.988 where: short stacking energy: -57.332 Base-Backbone interact. energy: 0.378 local terms energy: -77.132444 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -3.046 tors. eta vs tors. theta energy: -15.062 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -141.111576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.111576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.213875 (E_RNA) where: Base-Base interactions energy: -75.594 where: short stacking energy: -38.859 Base-Backbone interact. energy: -0.212 local terms energy: -65.408392 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: 0.935 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -139.828732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.828732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.828732 (E_RNA) where: Base-Base interactions energy: -74.851 where: short stacking energy: -46.155 Base-Backbone interact. energy: -0.213 local terms energy: -64.764776 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -5.533 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: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -225.927416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.927416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.927416 (E_RNA) where: Base-Base interactions energy: -121.152 where: short stacking energy: -75.875 Base-Backbone interact. energy: -0.146 local terms energy: -104.629510 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -22.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -218.852928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.852928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.852928 (E_RNA) where: Base-Base interactions energy: -122.833 where: short stacking energy: -82.415 Base-Backbone interact. energy: -0.065 local terms energy: -95.954770 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -18.333 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: 221 Temperature: 1.000000 Total energy: -203.345538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.345538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.456454 (E_RNA) where: Base-Base interactions energy: -118.196 where: short stacking energy: -66.842 Base-Backbone interact. energy: -0.091 local terms energy: -85.168890 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -14.137 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -210.036485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.036485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.044287 (E_RNA) where: Base-Base interactions energy: -125.023 where: short stacking energy: -71.799 Base-Backbone interact. energy: -0.254 local terms energy: -84.767026 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -18.309 Dist. restrs. and SS energy: 0.008 (S_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: 221 Temperature: 1.100000 Total energy: -177.526862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.526862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.526915 (E_RNA) where: Base-Base interactions energy: -94.970 where: short stacking energy: -61.516 Base-Backbone interact. energy: -0.499 local terms energy: -82.057974 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -11.147 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: 221 Temperature: 1.150000 Total energy: -177.923634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.923634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.995789 (E_RNA) where: Base-Base interactions energy: -94.198 where: short stacking energy: -64.445 Base-Backbone interact. energy: -0.144 local terms energy: -83.653405 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -10.121 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -152.492172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.492172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.508626 (E_RNA) where: Base-Base interactions energy: -78.398 where: short stacking energy: -58.068 Base-Backbone interact. energy: -0.200 local terms energy: -73.910090 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -10.559 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -140.753781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.753781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.753781 (E_RNA) where: Base-Base interactions energy: -69.410 where: short stacking energy: -36.029 Base-Backbone interact. energy: -0.832 local terms energy: -70.511414 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: 0.631 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -140.429422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.429422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.429422 (E_RNA) where: Base-Base interactions energy: -75.693 where: short stacking energy: -42.879 Base-Backbone interact. energy: -0.155 local terms energy: -64.581423 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -5.577 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: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -121.972761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.972761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.114623 (E_RNA) where: Base-Base interactions energy: -63.418 where: short stacking energy: -37.395 Base-Backbone interact. energy: -0.068 local terms energy: -58.629144 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -12.238 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: 1.654 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -238.491475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.491475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.748824 (E_RNA) where: Base-Base interactions energy: -130.562 where: short stacking energy: -83.793 Base-Backbone interact. energy: -0.087 local terms energy: -108.099107 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -28.855 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -228.690540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.690540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.778215 (E_RNA) where: Base-Base interactions energy: -126.414 where: short stacking energy: -87.183 Base-Backbone interact. energy: -0.179 local terms energy: -102.184370 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -24.766 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -185.023596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.023596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.023596 (E_RNA) where: Base-Base interactions energy: -92.865 where: short stacking energy: -57.405 Base-Backbone interact. energy: -0.326 local terms energy: -91.832543 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -11.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -200.379415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.379415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.382256 (E_RNA) where: Base-Base interactions energy: -110.367 where: short stacking energy: -68.871 Base-Backbone interact. energy: -0.145 local terms energy: -89.869572 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -19.873 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -164.471145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.471145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.471145 (E_RNA) where: Base-Base interactions energy: -84.945 where: short stacking energy: -54.623 Base-Backbone interact. energy: -0.135 local terms energy: -79.390915 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -9.506 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: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -184.370817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.370817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.370817 (E_RNA) where: Base-Base interactions energy: -106.695 where: short stacking energy: -65.508 Base-Backbone interact. energy: -0.225 local terms energy: -77.451571 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -13.929 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: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -156.635010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.635010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.635010 (E_RNA) where: Base-Base interactions energy: -83.587 where: short stacking energy: -50.535 Base-Backbone interact. energy: -0.232 local terms energy: -72.815704 where: bonds (distance) C4'-P energy: -9.918 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -5.839 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: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -151.299072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.299072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.299072 (E_RNA) where: Base-Base interactions energy: -69.382 where: short stacking energy: -44.281 Base-Backbone interact. energy: -0.283 local terms energy: -81.633742 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -11.632 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -142.767361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.767361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.767361 (E_RNA) where: Base-Base interactions energy: -76.849 where: short stacking energy: -35.776 Base-Backbone interact. energy: 1.542 local terms energy: -67.460507 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -6.529 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: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -129.897396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.897396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.968010 (E_RNA) where: Base-Base interactions energy: -66.731 where: short stacking energy: -38.956 Base-Backbone interact. energy: -0.085 local terms energy: -63.151953 where: bonds (distance) C4'-P energy: -11.034 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -8.337 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -234.687951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.687951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.687951 (E_RNA) where: Base-Base interactions energy: -131.139 where: short stacking energy: -88.719 Base-Backbone interact. energy: -0.101 local terms energy: -103.448025 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -26.245 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: 223 Temperature: 0.950000 Total energy: -208.245445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.245445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.332979 (E_RNA) where: Base-Base interactions energy: -105.127 where: short stacking energy: -74.684 Base-Backbone interact. energy: -0.038 local terms energy: -103.167745 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -22.952 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -207.278449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.278449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.278449 (E_RNA) where: Base-Base interactions energy: -114.502 where: short stacking energy: -74.029 Base-Backbone interact. energy: -0.170 local terms energy: -92.606913 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -17.596 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: 223 Temperature: 1.050000 Total energy: -177.473657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.473657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.550132 (E_RNA) where: Base-Base interactions energy: -94.633 where: short stacking energy: -58.728 Base-Backbone interact. energy: -0.070 local terms energy: -82.846345 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -14.029 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -186.360133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.360133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.360133 (E_RNA) where: Base-Base interactions energy: -101.323 where: short stacking energy: -60.543 Base-Backbone interact. energy: 0.647 local terms energy: -85.683622 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -12.399 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: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -181.667349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.667349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.678020 (E_RNA) where: Base-Base interactions energy: -93.194 where: short stacking energy: -50.206 Base-Backbone interact. energy: -0.176 local terms energy: -88.308867 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -12.451 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -146.863224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.863224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.944518 (E_RNA) where: Base-Base interactions energy: -73.103 where: short stacking energy: -39.232 Base-Backbone interact. energy: -0.822 local terms energy: -73.020422 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -6.753 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -165.284477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.284477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.299537 (E_RNA) where: Base-Base interactions energy: -85.600 where: short stacking energy: -55.957 Base-Backbone interact. energy: -0.123 local terms energy: -79.576617 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -13.390 Dist. restrs. and SS energy: 0.015 (S_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: 223 Temperature: 1.300000 Total energy: -143.987913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.987913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.997983 (E_RNA) where: Base-Base interactions energy: -90.196 where: short stacking energy: -58.837 Base-Backbone interact. energy: -0.732 local terms energy: -53.069857 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -11.768 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -0.478 tors. eta vs tors. theta energy: -10.532 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -137.684424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.684424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.751552 (E_RNA) where: Base-Base interactions energy: -80.058 where: short stacking energy: -45.371 Base-Backbone interact. energy: 0.242 local terms energy: -57.935914 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -2.210 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -240.142474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.142474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.142474 (E_RNA) where: Base-Base interactions energy: -137.053 where: short stacking energy: -92.495 Base-Backbone interact. energy: -0.057 local terms energy: -103.032347 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -207.523145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.523145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.523145 (E_RNA) where: Base-Base interactions energy: -117.143 where: short stacking energy: -69.705 Base-Backbone interact. energy: -0.194 local terms energy: -90.185311 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: -18.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -220.205671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.205671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.280002 (E_RNA) where: Base-Base interactions energy: -128.884 where: short stacking energy: -81.957 Base-Backbone interact. energy: -0.320 local terms energy: -91.076280 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -185.376990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.376990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.422495 (E_RNA) where: Base-Base interactions energy: -96.735 where: short stacking energy: -59.690 Base-Backbone interact. energy: 1.503 local terms energy: -90.189976 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -18.527 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -183.566901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.566901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.663876 (E_RNA) where: Base-Base interactions energy: -93.313 where: short stacking energy: -56.661 Base-Backbone interact. energy: -0.341 local terms energy: -90.009805 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -179.986856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.986856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.213155 (E_RNA) where: Base-Base interactions energy: -96.166 where: short stacking energy: -57.046 Base-Backbone interact. energy: -0.182 local terms energy: -83.865025 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -16.156 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -159.332950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.332950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.338483 (E_RNA) where: Base-Base interactions energy: -78.518 where: short stacking energy: -45.123 Base-Backbone interact. energy: 1.040 local terms energy: -81.861091 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -7.835 Dist. restrs. and SS energy: 0.006 (S_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: 224 Temperature: 1.250000 Total energy: -148.158878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.158878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.196506 (E_RNA) where: Base-Base interactions energy: -79.602 where: short stacking energy: -53.491 Base-Backbone interact. energy: -0.237 local terms energy: -68.357359 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: -2.561 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -155.867783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.867783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.877238 (E_RNA) where: Base-Base interactions energy: -88.565 where: short stacking energy: -39.736 Base-Backbone interact. energy: -0.379 local terms energy: -66.932657 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -8.071 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -136.368854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.368854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.434449 (E_RNA) where: Base-Base interactions energy: -70.671 where: short stacking energy: -45.993 Base-Backbone interact. energy: -0.301 local terms energy: -65.462328 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -6.747 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -227.458884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.458884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.458884 (E_RNA) where: Base-Base interactions energy: -130.097 where: short stacking energy: -78.411 Base-Backbone interact. energy: -0.153 local terms energy: -97.208857 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -209.957341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.957341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.957341 (E_RNA) where: Base-Base interactions energy: -125.483 where: short stacking energy: -69.191 Base-Backbone interact. energy: -0.118 local terms energy: -84.356631 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -15.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -223.141910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.141910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.211729 (E_RNA) where: Base-Base interactions energy: -123.917 where: short stacking energy: -81.623 Base-Backbone interact. energy: -0.005 local terms energy: -99.290106 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -198.292855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.292855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.292855 (E_RNA) where: Base-Base interactions energy: -112.264 where: short stacking energy: -65.514 Base-Backbone interact. energy: 0.638 local terms energy: -86.666950 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -20.223 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: 225 Temperature: 1.100000 Total energy: -177.429379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.429379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.502114 (E_RNA) where: Base-Base interactions energy: -86.427 where: short stacking energy: -61.193 Base-Backbone interact. energy: -0.152 local terms energy: -90.923590 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -12.651 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -172.522402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.522402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.561112 (E_RNA) where: Base-Base interactions energy: -93.507 where: short stacking energy: -61.809 Base-Backbone interact. energy: -0.113 local terms energy: -78.940990 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -10.520 Dist. restrs. and SS energy: 0.039 (S_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: -168.215315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.215315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.215315 (E_RNA) where: Base-Base interactions energy: -92.225 where: short stacking energy: -51.042 Base-Backbone interact. energy: -0.052 local terms energy: -75.938230 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -10.069 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -151.034518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.034518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.040127 (E_RNA) where: Base-Base interactions energy: -84.077 where: short stacking energy: -46.850 Base-Backbone interact. energy: -0.039 local terms energy: -66.924210 where: bonds (distance) C4'-P energy: -9.017 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -10.232 Dist. restrs. and SS energy: 0.006 (S_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: 225 Temperature: 1.300000 Total energy: -142.044701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.044701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.112549 (E_RNA) where: Base-Base interactions energy: -69.652 where: short stacking energy: -35.135 Base-Backbone interact. energy: 0.541 local terms energy: -73.001410 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -4.433 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -148.879792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.879792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.943774 (E_RNA) where: Base-Base interactions energy: -76.868 where: short stacking energy: -43.601 Base-Backbone interact. energy: -0.136 local terms energy: -71.940441 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -4.815 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -230.184463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.184463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.184463 (E_RNA) where: Base-Base interactions energy: -130.540 where: short stacking energy: -79.254 Base-Backbone interact. energy: 0.099 local terms energy: -99.743305 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -19.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -206.881831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.881831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.952415 (E_RNA) where: Base-Base interactions energy: -116.380 where: short stacking energy: -75.083 Base-Backbone interact. energy: 0.677 local terms energy: -91.249194 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -16.819 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -208.019415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.019415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.159179 (E_RNA) where: Base-Base interactions energy: -112.768 where: short stacking energy: -81.096 Base-Backbone interact. energy: -0.022 local terms energy: -95.368734 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -24.857 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -203.774077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.774077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.774077 (E_RNA) where: Base-Base interactions energy: -117.496 where: short stacking energy: -73.742 Base-Backbone interact. energy: -0.062 local terms energy: -86.216265 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -178.771884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.771884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.775712 (E_RNA) where: Base-Base interactions energy: -95.253 where: short stacking energy: -50.323 Base-Backbone interact. energy: -0.458 local terms energy: -83.064849 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -10.448 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -161.748372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.748372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.763084 (E_RNA) where: Base-Base interactions energy: -85.713 where: short stacking energy: -58.720 Base-Backbone interact. energy: -0.186 local terms energy: -75.864072 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -10.136 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -180.849543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.849543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.849543 (E_RNA) where: Base-Base interactions energy: -104.210 where: short stacking energy: -63.651 Base-Backbone interact. energy: -0.154 local terms energy: -76.485233 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -17.791 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -169.875840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.875840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.581946 (E_RNA) where: Base-Base interactions energy: -85.157 where: short stacking energy: -44.126 Base-Backbone interact. energy: 0.913 local terms energy: -86.337801 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -8.840 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -140.056233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.056233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.058410 (E_RNA) where: Base-Base interactions energy: -66.787 where: short stacking energy: -45.288 Base-Backbone interact. energy: -0.176 local terms energy: -73.095109 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -6.766 tors. eta vs tors. theta energy: -12.047 Dist. restrs. and SS energy: 0.002 (S_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: 226 Temperature: 1.350000 Total energy: -137.538186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.538186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.715994 (E_RNA) where: Base-Base interactions energy: -74.130 where: short stacking energy: -33.392 Base-Backbone interact. energy: 0.000 local terms energy: -63.586023 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -12.313 flat angles P-C4'-P energy: -6.415 tors. eta vs tors. theta energy: -4.824 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -224.556409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.556409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.560993 (E_RNA) where: Base-Base interactions energy: -131.608 where: short stacking energy: -82.085 Base-Backbone interact. energy: -1.196 local terms energy: -91.757258 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -23.445 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -208.055575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.055575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.098626 (E_RNA) where: Base-Base interactions energy: -109.552 where: short stacking energy: -73.457 Base-Backbone interact. energy: -0.116 local terms energy: -98.430507 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -20.864 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -217.340429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.340429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.353873 (E_RNA) where: Base-Base interactions energy: -126.047 where: short stacking energy: -73.647 Base-Backbone interact. energy: -0.243 local terms energy: -91.063258 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -17.293 Dist. restrs. and SS energy: 0.013 (S_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: 227 Temperature: 1.050000 Total energy: -184.334464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.334464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.412507 (E_RNA) where: Base-Base interactions energy: -86.345 where: short stacking energy: -58.233 Base-Backbone interact. energy: -0.592 local terms energy: -98.475758 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -15.714 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -193.349281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.349281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.381753 (E_RNA) where: Base-Base interactions energy: -106.586 where: short stacking energy: -63.883 Base-Backbone interact. energy: -0.175 local terms energy: -86.620968 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -12.674 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -172.865356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.865356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.865356 (E_RNA) where: Base-Base interactions energy: -97.073 where: short stacking energy: -65.432 Base-Backbone interact. energy: -0.032 local terms energy: -75.760694 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -7.494 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: 227 Temperature: 1.200000 Total energy: -157.230236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.230236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.257097 (E_RNA) where: Base-Base interactions energy: -88.991 where: short stacking energy: -56.940 Base-Backbone interact. energy: -0.926 local terms energy: -67.339807 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -3.840 Dist. restrs. and SS energy: 0.027 (S_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: 227 Temperature: 1.250000 Total energy: -153.534665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.534665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.534665 (E_RNA) where: Base-Base interactions energy: -79.634 where: short stacking energy: -44.744 Base-Backbone interact. energy: -0.148 local terms energy: -73.752215 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -4.209 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: 227 Temperature: 1.300000 Total energy: -137.353103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.353103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.353103 (E_RNA) where: Base-Base interactions energy: -65.607 where: short stacking energy: -31.801 Base-Backbone interact. energy: -0.262 local terms energy: -71.483937 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -1.944 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: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -139.557000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.557000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.662835 (E_RNA) where: Base-Base interactions energy: -66.943 where: short stacking energy: -42.755 Base-Backbone interact. energy: 1.111 local terms energy: -73.830697 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -8.579 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -231.698968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.698968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.698968 (E_RNA) where: Base-Base interactions energy: -126.265 where: short stacking energy: -82.092 Base-Backbone interact. energy: -0.033 local terms energy: -105.400250 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -20.947 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: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -220.981270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.981270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.981270 (E_RNA) where: Base-Base interactions energy: -117.356 where: short stacking energy: -71.596 Base-Backbone interact. energy: 0.234 local terms energy: -103.859494 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -19.521 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -195.545760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.545760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.561378 (E_RNA) where: Base-Base interactions energy: -109.092 where: short stacking energy: -67.744 Base-Backbone interact. energy: -0.003 local terms energy: -86.465947 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 0.016 (S_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: 228 Temperature: 1.050000 Total energy: -183.098759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.098759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.286625 (E_RNA) where: Base-Base interactions energy: -100.410 where: short stacking energy: -66.690 Base-Backbone interact. energy: -0.015 local terms energy: -82.862075 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -12.535 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -183.103313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.103313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.124568 (E_RNA) where: Base-Base interactions energy: -99.519 where: short stacking energy: -50.635 Base-Backbone interact. energy: -0.320 local terms energy: -83.285314 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -10.318 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -176.412091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.412091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.551052 (E_RNA) where: Base-Base interactions energy: -95.326 where: short stacking energy: -66.123 Base-Backbone interact. energy: -0.464 local terms energy: -80.761704 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -12.682 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -150.069699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.069699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.196920 (E_RNA) where: Base-Base interactions energy: -78.351 where: short stacking energy: -46.833 Base-Backbone interact. energy: -0.308 local terms energy: -71.537700 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -5.941 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -153.203798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.203798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.203798 (E_RNA) where: Base-Base interactions energy: -73.318 where: short stacking energy: -44.652 Base-Backbone interact. energy: -0.370 local terms energy: -79.515679 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -6.768 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: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -141.577825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.577825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.606712 (E_RNA) where: Base-Base interactions energy: -79.396 where: short stacking energy: -49.934 Base-Backbone interact. energy: 2.192 local terms energy: -64.402548 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -10.281 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -136.473126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.473126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.506336 (E_RNA) where: Base-Base interactions energy: -64.003 where: short stacking energy: -37.497 Base-Backbone interact. energy: -0.207 local terms energy: -72.296014 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -6.197 Dist. restrs. and SS energy: 0.033 (S_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: 229 Temperature: 0.900000 Total energy: -240.967914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.967914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.120003 (E_RNA) where: Base-Base interactions energy: -133.338 where: short stacking energy: -85.037 Base-Backbone interact. energy: -0.023 local terms energy: -107.759150 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -25.995 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -209.657168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.657168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.809628 (E_RNA) where: Base-Base interactions energy: -108.046 where: short stacking energy: -65.518 Base-Backbone interact. energy: -0.045 local terms energy: -101.718379 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -16.052 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -212.134935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.134935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.168284 (E_RNA) where: Base-Base interactions energy: -113.261 where: short stacking energy: -73.438 Base-Backbone interact. energy: -0.027 local terms energy: -98.880248 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -17.000 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -196.223609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.223609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.297210 (E_RNA) where: Base-Base interactions energy: -112.899 where: short stacking energy: -68.239 Base-Backbone interact. energy: -0.007 local terms energy: -83.391087 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -11.371 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -187.982736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.982736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.130960 (E_RNA) where: Base-Base interactions energy: -103.273 where: short stacking energy: -68.093 Base-Backbone interact. energy: -0.112 local terms energy: -84.746034 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -13.913 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -169.400202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.400202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.455521 (E_RNA) where: Base-Base interactions energy: -81.739 where: short stacking energy: -45.809 Base-Backbone interact. energy: -0.028 local terms energy: -87.688776 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -11.868 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -156.958478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.958478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.958478 (E_RNA) where: Base-Base interactions energy: -76.992 where: short stacking energy: -46.668 Base-Backbone interact. energy: -0.266 local terms energy: -79.701211 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -12.947 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: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -142.765588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.765588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.765588 (E_RNA) where: Base-Base interactions energy: -70.116 where: short stacking energy: -38.054 Base-Backbone interact. energy: -0.345 local terms energy: -72.304777 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -6.337 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: 229 Temperature: 1.300000 Total energy: -148.000547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.000547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.021058 (E_RNA) where: Base-Base interactions energy: -75.880 where: short stacking energy: -42.160 Base-Backbone interact. energy: 0.570 local terms energy: -72.711291 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -7.210 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -145.596790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.596790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.612294 (E_RNA) where: Base-Base interactions energy: -74.667 where: short stacking energy: -45.593 Base-Backbone interact. energy: -0.303 local terms energy: -70.641976 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -9.790 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -232.973968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.973968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.238403 (E_RNA) where: Base-Base interactions energy: -129.862 where: short stacking energy: -87.734 Base-Backbone interact. energy: -0.164 local terms energy: -103.212232 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -26.590 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -216.649570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.649570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.687370 (E_RNA) where: Base-Base interactions energy: -115.013 where: short stacking energy: -68.796 Base-Backbone interact. energy: -0.062 local terms energy: -101.611692 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -19.403 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -198.012385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.012385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.051112 (E_RNA) where: Base-Base interactions energy: -106.135 where: short stacking energy: -60.602 Base-Backbone interact. energy: -0.240 local terms energy: -91.675911 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -14.099 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -210.326527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.326527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.326527 (E_RNA) where: Base-Base interactions energy: -117.909 where: short stacking energy: -74.038 Base-Backbone interact. energy: -0.026 local terms energy: -92.391735 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -18.228 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: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -187.548099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.548099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.625396 (E_RNA) where: Base-Base interactions energy: -103.825 where: short stacking energy: -62.225 Base-Backbone interact. energy: -0.089 local terms energy: -83.711841 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -12.991 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -13.593 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -167.146677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.146677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.146677 (E_RNA) where: Base-Base interactions energy: -86.042 where: short stacking energy: -56.004 Base-Backbone interact. energy: -0.691 local terms energy: -80.414019 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -10.541 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: 230 Temperature: 1.200000 Total energy: -166.525986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.525986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.525986 (E_RNA) where: Base-Base interactions energy: -91.337 where: short stacking energy: -58.907 Base-Backbone interact. energy: -0.532 local terms energy: -74.656354 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -13.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -158.249095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.249095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.312877 (E_RNA) where: Base-Base interactions energy: -85.855 where: short stacking energy: -52.058 Base-Backbone interact. energy: -0.323 local terms energy: -72.135420 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -5.175 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -158.323098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.323098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.358896 (E_RNA) where: Base-Base interactions energy: -89.017 where: short stacking energy: -57.575 Base-Backbone interact. energy: -0.097 local terms energy: -69.245476 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -5.275 tors. eta vs tors. theta energy: -12.177 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -107.567160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.567160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.333246 (E_RNA) where: Base-Base interactions energy: -46.713 where: short stacking energy: -36.873 Base-Backbone interact. energy: -0.237 local terms energy: -63.383315 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -11.905 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: -6.953 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -248.301947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.301947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.309159 (E_RNA) where: Base-Base interactions energy: -138.339 where: short stacking energy: -96.251 Base-Backbone interact. energy: -0.004 local terms energy: -109.966477 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 0.007 (S_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: 231 Temperature: 0.950000 Total energy: -231.586601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.586601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.586601 (E_RNA) where: Base-Base interactions energy: -132.602 where: short stacking energy: -89.191 Base-Backbone interact. energy: -0.012 local terms energy: -98.972814 where: bonds (distance) C4'-P energy: -10.846 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -28.463 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: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -205.575643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.575643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.761890 (E_RNA) where: Base-Base interactions energy: -112.727 where: short stacking energy: -71.122 Base-Backbone interact. energy: -0.109 local terms energy: -92.925713 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -17.361 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -198.747276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.747276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.747276 (E_RNA) where: Base-Base interactions energy: -106.058 where: short stacking energy: -65.281 Base-Backbone interact. energy: -0.068 local terms energy: -92.621027 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -18.110 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: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -182.743399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.743399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.743399 (E_RNA) where: Base-Base interactions energy: -94.312 where: short stacking energy: -55.421 Base-Backbone interact. energy: 0.158 local terms energy: -88.589178 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -13.262 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: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -162.762043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.762043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.780306 (E_RNA) where: Base-Base interactions energy: -78.214 where: short stacking energy: -53.466 Base-Backbone interact. energy: -0.741 local terms energy: -83.825381 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -10.755 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -170.424646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.424646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.776447 (E_RNA) where: Base-Base interactions energy: -101.717 where: short stacking energy: -59.062 Base-Backbone interact. energy: -0.451 local terms energy: -68.608031 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -11.633 flat angles P-C4'-P energy: -6.292 tors. eta vs tors. theta energy: -14.212 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -148.502480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.502480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.529078 (E_RNA) where: Base-Base interactions energy: -70.661 where: short stacking energy: -40.399 Base-Backbone interact. energy: -0.312 local terms energy: -77.556526 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -4.943 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -136.687126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.687126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.010413 (E_RNA) where: Base-Base interactions energy: -65.078 where: short stacking energy: -42.010 Base-Backbone interact. energy: -0.134 local terms energy: -71.799177 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -6.704 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -146.143851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.143851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.218588 (E_RNA) where: Base-Base interactions energy: -89.732 where: short stacking energy: -47.724 Base-Backbone interact. energy: 1.215 local terms energy: -57.701022 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: 0.231 tors. eta vs tors. theta energy: -7.869 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -248.040084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.040084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.040084 (E_RNA) where: Base-Base interactions energy: -145.571 where: short stacking energy: -90.496 Base-Backbone interact. energy: 0.595 local terms energy: -103.063193 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -26.400 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: 232 Temperature: 0.950000 Total energy: -211.669449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.669449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.671656 (E_RNA) where: Base-Base interactions energy: -120.770 where: short stacking energy: -80.960 Base-Backbone interact. energy: -0.623 local terms energy: -90.277868 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -17.935 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -197.192576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.192576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.192576 (E_RNA) where: Base-Base interactions energy: -108.030 where: short stacking energy: -65.333 Base-Backbone interact. energy: -0.114 local terms energy: -89.048479 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -18.193 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: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -200.656125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.656125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.680955 (E_RNA) where: Base-Base interactions energy: -112.520 where: short stacking energy: -60.622 Base-Backbone interact. energy: -0.262 local terms energy: -87.899003 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -14.430 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -186.965133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.965133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.120245 (E_RNA) where: Base-Base interactions energy: -111.140 where: short stacking energy: -69.889 Base-Backbone interact. energy: -0.131 local terms energy: -75.849024 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -5.234 tors. eta vs tors. theta energy: -19.009 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -169.022682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.022682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.022682 (E_RNA) where: Base-Base interactions energy: -84.585 where: short stacking energy: -50.273 Base-Backbone interact. energy: 1.401 local terms energy: -85.838693 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -12.314 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -147.276887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.276887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.279653 (E_RNA) where: Base-Base interactions energy: -71.049 where: short stacking energy: -42.741 Base-Backbone interact. energy: -0.157 local terms energy: -76.073758 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -9.756 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -169.736489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.736489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.745828 (E_RNA) where: Base-Base interactions energy: -96.569 where: short stacking energy: -55.838 Base-Backbone interact. energy: -0.208 local terms energy: -72.968990 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -15.542 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -164.617641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.617641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.663098 (E_RNA) where: Base-Base interactions energy: -95.743 where: short stacking energy: -60.601 Base-Backbone interact. energy: -0.271 local terms energy: -68.649061 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -6.530 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -13.542 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -138.635914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.635914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.703546 (E_RNA) where: Base-Base interactions energy: -67.914 where: short stacking energy: -43.567 Base-Backbone interact. energy: -0.258 local terms energy: -70.531278 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -11.738 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -231.132985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.132985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.132985 (E_RNA) where: Base-Base interactions energy: -139.096 where: short stacking energy: -83.480 Base-Backbone interact. energy: -0.377 local terms energy: -91.659366 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -22.086 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: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -217.652858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.652858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.652858 (E_RNA) where: Base-Base interactions energy: -124.683 where: short stacking energy: -75.549 Base-Backbone interact. energy: -0.196 local terms energy: -92.772925 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -17.992 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -218.709897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.709897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.746121 (E_RNA) where: Base-Base interactions energy: -122.356 where: short stacking energy: -81.290 Base-Backbone interact. energy: -0.150 local terms energy: -96.239719 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -210.867386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.867386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.867386 (E_RNA) where: Base-Base interactions energy: -119.145 where: short stacking energy: -77.407 Base-Backbone interact. energy: -0.101 local terms energy: -91.621735 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -24.848 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: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -173.527523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.527523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.641342 (E_RNA) where: Base-Base interactions energy: -95.576 where: short stacking energy: -49.613 Base-Backbone interact. energy: -0.382 local terms energy: -77.682771 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -3.071 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -156.569987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.569987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.571851 (E_RNA) where: Base-Base interactions energy: -76.111 where: short stacking energy: -48.439 Base-Backbone interact. energy: -0.380 local terms energy: -80.081321 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -5.628 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -153.469781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.469781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.469781 (E_RNA) where: Base-Base interactions energy: -83.073 where: short stacking energy: -53.746 Base-Backbone interact. energy: 2.828 local terms energy: -73.224422 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -6.487 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: 233 Temperature: 1.250000 Total energy: -141.799017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.799017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.799017 (E_RNA) where: Base-Base interactions energy: -75.675 where: short stacking energy: -44.689 Base-Backbone interact. energy: 0.745 local terms energy: -66.869572 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -3.546 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: 233 Temperature: 1.300000 Total energy: -139.266115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.266115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.266115 (E_RNA) where: Base-Base interactions energy: -65.909 where: short stacking energy: -35.044 Base-Backbone interact. energy: -0.183 local terms energy: -73.174100 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -1.135 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: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -140.132290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.132290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.338931 (E_RNA) where: Base-Base interactions energy: -71.393 where: short stacking energy: -41.256 Base-Backbone interact. energy: -0.232 local terms energy: -68.713343 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -8.938 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -3.503 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -235.641752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.641752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.647650 (E_RNA) where: Base-Base interactions energy: -136.978 where: short stacking energy: -81.632 Base-Backbone interact. energy: -0.012 local terms energy: -98.657088 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -18.314 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -211.809420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.809420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.934479 (E_RNA) where: Base-Base interactions energy: -111.710 where: short stacking energy: -69.132 Base-Backbone interact. energy: -0.069 local terms energy: -100.155579 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -198.357872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.357872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.373215 (E_RNA) where: Base-Base interactions energy: -115.283 where: short stacking energy: -70.251 Base-Backbone interact. energy: -0.097 local terms energy: -82.993156 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -12.311 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -197.772357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.772357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.772357 (E_RNA) where: Base-Base interactions energy: -114.061 where: short stacking energy: -61.026 Base-Backbone interact. energy: 0.109 local terms energy: -83.820807 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -14.506 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: 234 Temperature: 1.100000 Total energy: -165.339376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.339376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.339376 (E_RNA) where: Base-Base interactions energy: -87.424 where: short stacking energy: -54.825 Base-Backbone interact. energy: -0.052 local terms energy: -77.863000 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -11.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -166.901083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.901083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.094220 (E_RNA) where: Base-Base interactions energy: -85.720 where: short stacking energy: -46.119 Base-Backbone interact. energy: -0.270 local terms energy: -81.104440 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -6.508 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -162.008084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.008084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.295047 (E_RNA) where: Base-Base interactions energy: -87.531 where: short stacking energy: -51.102 Base-Backbone interact. energy: -0.374 local terms energy: -74.389911 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -10.070 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -145.415507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.415507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.423706 (E_RNA) where: Base-Base interactions energy: -67.344 where: short stacking energy: -37.656 Base-Backbone interact. energy: -0.120 local terms energy: -77.959146 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -9.618 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -134.769307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.769307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.822876 (E_RNA) where: Base-Base interactions energy: -78.656 where: short stacking energy: -45.457 Base-Backbone interact. energy: -0.221 local terms energy: -55.945392 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -9.861 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -1.498 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -135.449845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.449845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.654384 (E_RNA) where: Base-Base interactions energy: -62.491 where: short stacking energy: -34.866 Base-Backbone interact. energy: -0.806 local terms energy: -72.357659 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -9.906 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -241.807260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.807260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.857525 (E_RNA) where: Base-Base interactions energy: -129.219 where: short stacking energy: -93.907 Base-Backbone interact. energy: -0.353 local terms energy: -112.285671 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -28.163 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -221.028201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.028201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.028201 (E_RNA) where: Base-Base interactions energy: -129.509 where: short stacking energy: -83.466 Base-Backbone interact. energy: -0.138 local terms energy: -91.381325 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -20.488 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: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -212.338051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.338051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.359413 (E_RNA) where: Base-Base interactions energy: -114.109 where: short stacking energy: -77.418 Base-Backbone interact. energy: -0.013 local terms energy: -98.237609 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -20.552 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -180.117559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.117559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.117559 (E_RNA) where: Base-Base interactions energy: -95.407 where: short stacking energy: -60.997 Base-Backbone interact. energy: -0.163 local terms energy: -84.547422 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -185.667305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.667305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.694730 (E_RNA) where: Base-Base interactions energy: -98.307 where: short stacking energy: -56.828 Base-Backbone interact. energy: -0.105 local terms energy: -87.282569 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -9.912 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -173.692190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.692190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.748130 (E_RNA) where: Base-Base interactions energy: -101.942 where: short stacking energy: -55.147 Base-Backbone interact. energy: -0.615 local terms energy: -71.190911 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -11.316 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -153.442463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.442463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.573210 (E_RNA) where: Base-Base interactions energy: -80.717 where: short stacking energy: -56.552 Base-Backbone interact. energy: -0.147 local terms energy: -72.709441 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -10.352 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -148.493721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.493721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.493721 (E_RNA) where: Base-Base interactions energy: -74.772 where: short stacking energy: -41.373 Base-Backbone interact. energy: 0.118 local terms energy: -73.840227 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -4.642 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: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -148.207522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.207522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.255290 (E_RNA) where: Base-Base interactions energy: -85.507 where: short stacking energy: -50.131 Base-Backbone interact. energy: -0.061 local terms energy: -62.687569 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: 1.223 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -148.843264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.843264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.205852 (E_RNA) where: Base-Base interactions energy: -69.811 where: short stacking energy: -32.335 Base-Backbone interact. energy: -0.282 local terms energy: -79.112172 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -5.818 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -241.345623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.345623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.345623 (E_RNA) where: Base-Base interactions energy: -132.313 where: short stacking energy: -84.474 Base-Backbone interact. energy: -0.118 local terms energy: -108.914361 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -29.482 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: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -227.121315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.121315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.298982 (E_RNA) where: Base-Base interactions energy: -119.926 where: short stacking energy: -82.276 Base-Backbone interact. energy: 0.210 local terms energy: -107.583019 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -22.091 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -227.319977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.319977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.319977 (E_RNA) where: Base-Base interactions energy: -130.241 where: short stacking energy: -79.172 Base-Backbone interact. energy: -0.811 local terms energy: -96.268022 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -21.374 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: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -186.636110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.636110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.636110 (E_RNA) where: Base-Base interactions energy: -101.420 where: short stacking energy: -59.979 Base-Backbone interact. energy: -0.266 local terms energy: -84.950554 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -7.106 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: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -195.724845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.724845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.047244 (E_RNA) where: Base-Base interactions energy: -111.823 where: short stacking energy: -60.385 Base-Backbone interact. energy: 2.264 local terms energy: -86.487717 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -12.646 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -15.017 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -171.603437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.603437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.629612 (E_RNA) where: Base-Base interactions energy: -91.853 where: short stacking energy: -55.464 Base-Backbone interact. energy: -0.987 local terms energy: -78.789362 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -13.725 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -152.232163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.232163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.232163 (E_RNA) where: Base-Base interactions energy: -77.085 where: short stacking energy: -54.453 Base-Backbone interact. energy: -0.149 local terms energy: -74.997993 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -8.394 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: 236 Temperature: 1.250000 Total energy: -144.276181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.276181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.276181 (E_RNA) where: Base-Base interactions energy: -70.988 where: short stacking energy: -39.809 Base-Backbone interact. energy: 0.413 local terms energy: -73.701160 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -4.514 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -143.947125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.947125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.947125 (E_RNA) where: Base-Base interactions energy: -70.499 where: short stacking energy: -48.649 Base-Backbone interact. energy: 0.039 local terms energy: -73.487119 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -5.052 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: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -139.921785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.921785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.218455 (E_RNA) where: Base-Base interactions energy: -77.956 where: short stacking energy: -37.735 Base-Backbone interact. energy: -0.460 local terms energy: -61.802691 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -10.581 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -4.929 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -245.247775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.247775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.249653 (E_RNA) where: Base-Base interactions energy: -137.038 where: short stacking energy: -93.381 Base-Backbone interact. energy: 0.231 local terms energy: -108.442844 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -25.307 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -203.656659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.656659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.709444 (E_RNA) where: Base-Base interactions energy: -115.920 where: short stacking energy: -70.719 Base-Backbone interact. energy: -0.302 local terms energy: -87.487541 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -15.515 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -219.633082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.633082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.708779 (E_RNA) where: Base-Base interactions energy: -125.445 where: short stacking energy: -78.178 Base-Backbone interact. energy: -0.835 local terms energy: -93.429587 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -21.777 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -201.829506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.829506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.829506 (E_RNA) where: Base-Base interactions energy: -114.256 where: short stacking energy: -72.709 Base-Backbone interact. energy: -0.040 local terms energy: -87.533783 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -19.732 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: 237 Temperature: 1.100000 Total energy: -168.149888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.149888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.182528 (E_RNA) where: Base-Base interactions energy: -90.825 where: short stacking energy: -48.608 Base-Backbone interact. energy: -0.323 local terms energy: -77.034644 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -1.562 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -159.239886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.239886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.239886 (E_RNA) where: Base-Base interactions energy: -82.364 where: short stacking energy: -51.390 Base-Backbone interact. energy: -0.256 local terms energy: -76.619754 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -14.915 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: 237 Temperature: 1.200000 Total energy: -171.867623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.867623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.867623 (E_RNA) where: Base-Base interactions energy: -84.785 where: short stacking energy: -58.718 Base-Backbone interact. energy: -0.377 local terms energy: -86.705240 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -10.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -159.207287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.207287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.269374 (E_RNA) where: Base-Base interactions energy: -81.150 where: short stacking energy: -49.437 Base-Backbone interact. energy: -0.130 local terms energy: -77.989484 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -5.328 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -129.737617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.737617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.737617 (E_RNA) where: Base-Base interactions energy: -61.097 where: short stacking energy: -31.407 Base-Backbone interact. energy: -0.184 local terms energy: -68.456320 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: 1.091 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: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -132.336863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.336863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.386573 (E_RNA) where: Base-Base interactions energy: -64.814 where: short stacking energy: -35.473 Base-Backbone interact. energy: -0.274 local terms energy: -67.299411 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -1.991 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -224.164193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.164193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.264501 (E_RNA) where: Base-Base interactions energy: -128.655 where: short stacking energy: -82.577 Base-Backbone interact. energy: -0.115 local terms energy: -95.494504 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -19.157 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -208.503666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.503666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.533838 (E_RNA) where: Base-Base interactions energy: -126.332 where: short stacking energy: -77.287 Base-Backbone interact. energy: -0.243 local terms energy: -81.959270 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -213.769200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.769200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.769200 (E_RNA) where: Base-Base interactions energy: -120.537 where: short stacking energy: -78.169 Base-Backbone interact. energy: -0.077 local terms energy: -93.155477 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -21.921 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: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -199.909494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.909494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.909494 (E_RNA) where: Base-Base interactions energy: -111.294 where: short stacking energy: -68.190 Base-Backbone interact. energy: -0.088 local terms energy: -88.527761 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -19.605 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: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -186.731472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.731472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.731472 (E_RNA) where: Base-Base interactions energy: -110.131 where: short stacking energy: -69.550 Base-Backbone interact. energy: -0.181 local terms energy: -76.419769 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -17.170 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: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -173.309870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.309870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.328731 (E_RNA) where: Base-Base interactions energy: -87.467 where: short stacking energy: -56.350 Base-Backbone interact. energy: 0.107 local terms energy: -85.968337 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -11.073 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -133.859821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.859821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.890906 (E_RNA) where: Base-Base interactions energy: -70.876 where: short stacking energy: -49.799 Base-Backbone interact. energy: -0.275 local terms energy: -62.739938 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -1.346 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -145.649570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.649570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.960392 (E_RNA) where: Base-Base interactions energy: -75.983 where: short stacking energy: -53.742 Base-Backbone interact. energy: 0.757 local terms energy: -70.735054 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -9.766 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -143.643518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.643518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.662282 (E_RNA) where: Base-Base interactions energy: -71.908 where: short stacking energy: -38.462 Base-Backbone interact. energy: -0.450 local terms energy: -71.304299 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -8.290 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -141.569453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.569453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.735484 (E_RNA) where: Base-Base interactions energy: -73.197 where: short stacking energy: -42.570 Base-Backbone interact. energy: -0.121 local terms energy: -68.416974 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -6.193 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -240.927108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.927108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.927108 (E_RNA) where: Base-Base interactions energy: -138.707 where: short stacking energy: -81.758 Base-Backbone interact. energy: -0.849 local terms energy: -101.371440 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -19.890 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: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -216.455732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.455732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.671556 (E_RNA) where: Base-Base interactions energy: -121.525 where: short stacking energy: -73.883 Base-Backbone interact. energy: -1.036 local terms energy: -94.110465 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -217.768453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.768453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.768453 (E_RNA) where: Base-Base interactions energy: -130.486 where: short stacking energy: -81.239 Base-Backbone interact. energy: -0.037 local terms energy: -87.244689 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: -18.076 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: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -200.056082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.056082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.056082 (E_RNA) where: Base-Base interactions energy: -111.075 where: short stacking energy: -79.121 Base-Backbone interact. energy: -0.576 local terms energy: -88.405627 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -19.536 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: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -182.657461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.657461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.657461 (E_RNA) where: Base-Base interactions energy: -95.795 where: short stacking energy: -55.332 Base-Backbone interact. energy: 0.661 local terms energy: -87.523946 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -14.662 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: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -157.936526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.936526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.954217 (E_RNA) where: Base-Base interactions energy: -80.697 where: short stacking energy: -45.589 Base-Backbone interact. energy: -0.552 local terms energy: -76.704561 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -9.692 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -160.139460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.139460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.141106 (E_RNA) where: Base-Base interactions energy: -92.735 where: short stacking energy: -63.292 Base-Backbone interact. energy: -0.763 local terms energy: -66.643257 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -7.441 Dist. restrs. and SS energy: 0.002 (S_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: 239 Temperature: 1.250000 Total energy: -149.104452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.104452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.124912 (E_RNA) where: Base-Base interactions energy: -69.868 where: short stacking energy: -40.509 Base-Backbone interact. energy: -0.667 local terms energy: -78.589825 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -8.173 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -138.996893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.996893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.039470 (E_RNA) where: Base-Base interactions energy: -70.229 where: short stacking energy: -42.101 Base-Backbone interact. energy: -0.886 local terms energy: -67.924758 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -4.797 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -133.849994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.849994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.849994 (E_RNA) where: Base-Base interactions energy: -72.631 where: short stacking energy: -43.358 Base-Backbone interact. energy: 0.490 local terms energy: -61.708881 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -4.314 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -238.577388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.577388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.636166 (E_RNA) where: Base-Base interactions energy: -137.878 where: short stacking energy: -81.172 Base-Backbone interact. energy: -0.242 local terms energy: -100.515905 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -20.505 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -237.049369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.049369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.049369 (E_RNA) where: Base-Base interactions energy: -138.898 where: short stacking energy: -93.798 Base-Backbone interact. energy: -0.084 local terms energy: -98.067300 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -223.208268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.208268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.213132 (E_RNA) where: Base-Base interactions energy: -124.470 where: short stacking energy: -78.871 Base-Backbone interact. energy: -0.142 local terms energy: -98.601216 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -21.694 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -224.103524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.103524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.103524 (E_RNA) where: Base-Base interactions energy: -123.910 where: short stacking energy: -74.541 Base-Backbone interact. energy: -0.025 local terms energy: -100.168488 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -20.479 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: 240 Temperature: 1.100000 Total energy: -175.722862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.722862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.751789 (E_RNA) where: Base-Base interactions energy: -99.904 where: short stacking energy: -58.675 Base-Backbone interact. energy: -0.587 local terms energy: -75.260654 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -191.602228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.602228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.984449 (E_RNA) where: Base-Base interactions energy: -112.742 where: short stacking energy: -61.968 Base-Backbone interact. energy: 0.332 local terms energy: -79.574553 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -17.082 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -171.596811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.596811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.610972 (E_RNA) where: Base-Base interactions energy: -96.283 where: short stacking energy: -56.277 Base-Backbone interact. energy: -0.034 local terms energy: -75.293598 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -11.237 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -135.286004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.286004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.331154 (E_RNA) where: Base-Base interactions energy: -67.234 where: short stacking energy: -40.661 Base-Backbone interact. energy: -0.335 local terms energy: -67.762109 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -11.456 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -4.659 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -142.171916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.171916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.171916 (E_RNA) where: Base-Base interactions energy: -68.041 where: short stacking energy: -39.726 Base-Backbone interact. energy: -0.163 local terms energy: -73.968552 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -0.501 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: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -147.813255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.813255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.830792 (E_RNA) where: Base-Base interactions energy: -79.520 where: short stacking energy: -40.858 Base-Backbone interact. energy: 0.063 local terms energy: -68.373991 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -4.714 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -222.100992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.100992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.472615 (E_RNA) where: Base-Base interactions energy: -125.446 where: short stacking energy: -74.250 Base-Backbone interact. energy: -0.395 local terms energy: -96.631926 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -19.115 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -239.067734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.067734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.095333 (E_RNA) where: Base-Base interactions energy: -136.828 where: short stacking energy: -94.686 Base-Backbone interact. energy: -0.287 local terms energy: -101.980580 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -227.349574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.349574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.349574 (E_RNA) where: Base-Base interactions energy: -129.532 where: short stacking energy: -81.281 Base-Backbone interact. energy: 0.578 local terms energy: -98.395573 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -26.072 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: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -177.788775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.788775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.816578 (E_RNA) where: Base-Base interactions energy: -96.383 where: short stacking energy: -56.149 Base-Backbone interact. energy: -0.752 local terms energy: -80.681397 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -12.666 Dist. restrs. and SS energy: 0.028 (S_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: 241 Temperature: 1.100000 Total energy: -191.007967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.007967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.247996 (E_RNA) where: Base-Base interactions energy: -109.546 where: short stacking energy: -65.371 Base-Backbone interact. energy: 1.896 local terms energy: -83.598014 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -11.750 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -173.159496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.159496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.164348 (E_RNA) where: Base-Base interactions energy: -87.890 where: short stacking energy: -55.010 Base-Backbone interact. energy: 0.368 local terms energy: -85.642104 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -14.332 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -146.998031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.998031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.998031 (E_RNA) where: Base-Base interactions energy: -78.251 where: short stacking energy: -51.638 Base-Backbone interact. energy: -0.080 local terms energy: -68.666951 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -8.657 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -9.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -170.079600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.079600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.102569 (E_RNA) where: Base-Base interactions energy: -91.064 where: short stacking energy: -53.492 Base-Backbone interact. energy: -0.168 local terms energy: -78.870819 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -9.638 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -137.440693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.440693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.452099 (E_RNA) where: Base-Base interactions energy: -64.151 where: short stacking energy: -29.279 Base-Backbone interact. energy: -0.319 local terms energy: -72.982755 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -0.918 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -129.511464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.511464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.777533 (E_RNA) where: Base-Base interactions energy: -57.426 where: short stacking energy: -30.292 Base-Backbone interact. energy: -0.351 local terms energy: -72.000214 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -2.493 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -236.088200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.088200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.088200 (E_RNA) where: Base-Base interactions energy: -140.386 where: short stacking energy: -85.491 Base-Backbone interact. energy: -1.241 local terms energy: -94.461694 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -22.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -225.363259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.363259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.363259 (E_RNA) where: Base-Base interactions energy: -124.015 where: short stacking energy: -79.956 Base-Backbone interact. energy: -0.113 local terms energy: -101.235444 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -22.486 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: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -214.804168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.804168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.804168 (E_RNA) where: Base-Base interactions energy: -127.414 where: short stacking energy: -75.511 Base-Backbone interact. energy: -0.389 local terms energy: -87.001127 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -13.376 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: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -203.248279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.248279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.266127 (E_RNA) where: Base-Base interactions energy: -115.291 where: short stacking energy: -74.837 Base-Backbone interact. energy: -0.005 local terms energy: -87.970363 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -19.508 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -190.940350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.940350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.146626 (E_RNA) where: Base-Base interactions energy: -104.986 where: short stacking energy: -65.943 Base-Backbone interact. energy: 0.114 local terms energy: -86.273897 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -15.969 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -174.384140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.384140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.395542 (E_RNA) where: Base-Base interactions energy: -91.614 where: short stacking energy: -49.209 Base-Backbone interact. energy: -0.741 local terms energy: -82.040042 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -11.959 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -172.126299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.126299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.200935 (E_RNA) where: Base-Base interactions energy: -86.998 where: short stacking energy: -56.509 Base-Backbone interact. energy: -0.199 local terms energy: -85.004020 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -15.402 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -156.763731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.763731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.763731 (E_RNA) where: Base-Base interactions energy: -93.063 where: short stacking energy: -54.167 Base-Backbone interact. energy: 0.728 local terms energy: -64.428309 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -4.878 tors. eta vs tors. theta energy: -11.634 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: 242 Temperature: 1.300000 Total energy: -150.981180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.981180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.981180 (E_RNA) where: Base-Base interactions energy: -88.957 where: short stacking energy: -54.793 Base-Backbone interact. energy: 2.713 local terms energy: -64.737556 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -9.830 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -4.823 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: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -129.269526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.269526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.269526 (E_RNA) where: Base-Base interactions energy: -64.952 where: short stacking energy: -37.546 Base-Backbone interact. energy: -0.211 local terms energy: -64.106595 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -5.708 tors. eta vs tors. theta energy: -3.241 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: 243 Temperature: 0.900000 Total energy: -230.049248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.049248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.177433 (E_RNA) where: Base-Base interactions energy: -136.791 where: short stacking energy: -79.180 Base-Backbone interact. energy: -0.351 local terms energy: -93.034971 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -19.790 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -234.558438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.558438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.589258 (E_RNA) where: Base-Base interactions energy: -123.262 where: short stacking energy: -76.802 Base-Backbone interact. energy: -0.223 local terms energy: -111.105058 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -26.170 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -212.226392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.226392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.226392 (E_RNA) where: Base-Base interactions energy: -119.490 where: short stacking energy: -81.728 Base-Backbone interact. energy: -0.104 local terms energy: -92.632164 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -19.818 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: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -195.240769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.240769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.250747 (E_RNA) where: Base-Base interactions energy: -114.390 where: short stacking energy: -75.858 Base-Backbone interact. energy: -0.125 local terms energy: -80.736027 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -16.826 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -199.617290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.617290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.617290 (E_RNA) where: Base-Base interactions energy: -111.019 where: short stacking energy: -67.078 Base-Backbone interact. energy: -0.184 local terms energy: -88.415055 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -19.789 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -165.265826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.265826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.298015 (E_RNA) where: Base-Base interactions energy: -86.437 where: short stacking energy: -43.582 Base-Backbone interact. energy: -0.199 local terms energy: -78.662507 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -7.050 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -176.972084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.972084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.972084 (E_RNA) where: Base-Base interactions energy: -89.555 where: short stacking energy: -65.672 Base-Backbone interact. energy: -0.157 local terms energy: -87.260541 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -16.826 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: 243 Temperature: 1.250000 Total energy: -147.784267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.784267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.807650 (E_RNA) where: Base-Base interactions energy: -77.446 where: short stacking energy: -38.863 Base-Backbone interact. energy: -0.527 local terms energy: -69.835049 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -8.459 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -133.971625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.971625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.024823 (E_RNA) where: Base-Base interactions energy: -65.737 where: short stacking energy: -45.515 Base-Backbone interact. energy: -0.122 local terms energy: -68.165940 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -3.129 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -138.885194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.885194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.276088 (E_RNA) where: Base-Base interactions energy: -69.189 where: short stacking energy: -48.750 Base-Backbone interact. energy: 1.158 local terms energy: -71.245551 where: bonds (distance) C4'-P energy: -9.905 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -9.508 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -227.799197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.799197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.116765 (E_RNA) where: Base-Base interactions energy: -125.920 where: short stacking energy: -76.506 Base-Backbone interact. energy: -0.110 local terms energy: -102.087064 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -21.486 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -249.417206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.417206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.417206 (E_RNA) where: Base-Base interactions energy: -148.024 where: short stacking energy: -88.239 Base-Backbone interact. energy: -0.140 local terms energy: -101.253061 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -24.941 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: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -226.877852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.877852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.877852 (E_RNA) where: Base-Base interactions energy: -128.591 where: short stacking energy: -89.939 Base-Backbone interact. energy: 0.433 local terms energy: -98.719813 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -25.809 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: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -193.797646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.797646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.797646 (E_RNA) where: Base-Base interactions energy: -97.288 where: short stacking energy: -57.795 Base-Backbone interact. energy: -0.154 local terms energy: -96.355554 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -21.287 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: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -195.720609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.720609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.720609 (E_RNA) where: Base-Base interactions energy: -100.802 where: short stacking energy: -58.379 Base-Backbone interact. energy: -0.106 local terms energy: -94.812214 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -21.240 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -164.058246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.058246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.091914 (E_RNA) where: Base-Base interactions energy: -83.705 where: short stacking energy: -48.646 Base-Backbone interact. energy: -0.105 local terms energy: -80.282005 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -6.542 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -163.804177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.804177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.832256 (E_RNA) where: Base-Base interactions energy: -95.018 where: short stacking energy: -47.575 Base-Backbone interact. energy: -0.352 local terms energy: -68.461987 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -12.614 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -11.290 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -136.421523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.421523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.438963 (E_RNA) where: Base-Base interactions energy: -77.168 where: short stacking energy: -43.330 Base-Backbone interact. energy: -0.275 local terms energy: -58.996394 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -11.913 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -5.931 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -147.562410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.562410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.596048 (E_RNA) where: Base-Base interactions energy: -81.777 where: short stacking energy: -38.631 Base-Backbone interact. energy: -0.185 local terms energy: -65.634511 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -3.032 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -125.999220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.999220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.999220 (E_RNA) where: Base-Base interactions energy: -61.316 where: short stacking energy: -35.302 Base-Backbone interact. energy: -0.233 local terms energy: -64.450678 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -6.016 tors. eta vs tors. theta energy: -5.779 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: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -244.568039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.568039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.568039 (E_RNA) where: Base-Base interactions energy: -132.431 where: short stacking energy: -90.035 Base-Backbone interact. energy: -0.048 local terms energy: -112.089594 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -28.192 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: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -228.735812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.735812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.840754 (E_RNA) where: Base-Base interactions energy: -124.568 where: short stacking energy: -84.467 Base-Backbone interact. energy: -0.165 local terms energy: -104.107537 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -22.730 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -228.899322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.899322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.899322 (E_RNA) where: Base-Base interactions energy: -138.972 where: short stacking energy: -78.990 Base-Backbone interact. energy: -0.037 local terms energy: -89.890735 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -21.176 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: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -202.453137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.453137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.505459 (E_RNA) where: Base-Base interactions energy: -112.614 where: short stacking energy: -66.122 Base-Backbone interact. energy: -0.241 local terms energy: -89.650408 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -15.636 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -173.969263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.969263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.991422 (E_RNA) where: Base-Base interactions energy: -85.503 where: short stacking energy: -54.388 Base-Backbone interact. energy: -0.114 local terms energy: -88.374331 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -11.861 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -176.366002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.366002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.633475 (E_RNA) where: Base-Base interactions energy: -101.009 where: short stacking energy: -59.976 Base-Backbone interact. energy: -0.058 local terms energy: -75.566583 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -14.215 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -149.537327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.537327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.647416 (E_RNA) where: Base-Base interactions energy: -72.680 where: short stacking energy: -50.838 Base-Backbone interact. energy: -0.197 local terms energy: -76.771068 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -12.516 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -159.084245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.084245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.115191 (E_RNA) where: Base-Base interactions energy: -85.738 where: short stacking energy: -40.691 Base-Backbone interact. energy: -0.438 local terms energy: -72.938547 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -6.040 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -149.724467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.724467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.724467 (E_RNA) where: Base-Base interactions energy: -83.480 where: short stacking energy: -54.836 Base-Backbone interact. energy: 0.673 local terms energy: -66.917445 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -12.169 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: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -144.514804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.514804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.520587 (E_RNA) where: Base-Base interactions energy: -69.943 where: short stacking energy: -45.274 Base-Backbone interact. energy: -0.208 local terms energy: -74.370323 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -9.960 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -231.112247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.112247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.127118 (E_RNA) where: Base-Base interactions energy: -127.261 where: short stacking energy: -85.300 Base-Backbone interact. energy: -0.003 local terms energy: -103.863271 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -21.985 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -220.699963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.699963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.701069 (E_RNA) where: Base-Base interactions energy: -119.943 where: short stacking energy: -79.426 Base-Backbone interact. energy: -0.018 local terms energy: -100.740076 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -22.452 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -225.130287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.130287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.272523 (E_RNA) where: Base-Base interactions energy: -127.469 where: short stacking energy: -80.905 Base-Backbone interact. energy: -0.008 local terms energy: -97.795876 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -24.936 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -184.198375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.198375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.198375 (E_RNA) where: Base-Base interactions energy: -99.331 where: short stacking energy: -64.021 Base-Backbone interact. energy: -0.294 local terms energy: -84.573130 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -14.478 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: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -168.216068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.216068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.219017 (E_RNA) where: Base-Base interactions energy: -91.075 where: short stacking energy: -54.764 Base-Backbone interact. energy: -0.658 local terms energy: -76.485818 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -6.594 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -167.852460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.852460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.852460 (E_RNA) where: Base-Base interactions energy: -88.146 where: short stacking energy: -48.897 Base-Backbone interact. energy: -0.777 local terms energy: -78.929682 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -14.171 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: 246 Temperature: 1.200000 Total energy: -153.390877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.390877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.446703 (E_RNA) where: Base-Base interactions energy: -76.750 where: short stacking energy: -54.994 Base-Backbone interact. energy: -0.338 local terms energy: -76.357859 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -10.523 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -144.254675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.254675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.254675 (E_RNA) where: Base-Base interactions energy: -79.674 where: short stacking energy: -47.087 Base-Backbone interact. energy: -0.055 local terms energy: -64.525048 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: 3.171 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: 246 Temperature: 1.300000 Total energy: -155.026645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.026645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.058811 (E_RNA) where: Base-Base interactions energy: -90.869 where: short stacking energy: -50.421 Base-Backbone interact. energy: -0.387 local terms energy: -63.802177 where: bonds (distance) C4'-P energy: -9.484 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -2.704 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -138.151813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.151813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.243474 (E_RNA) where: Base-Base interactions energy: -63.406 where: short stacking energy: -38.957 Base-Backbone interact. energy: -0.280 local terms energy: -74.558070 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -3.808 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -233.619731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.619731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.619731 (E_RNA) where: Base-Base interactions energy: -133.632 where: short stacking energy: -87.636 Base-Backbone interact. energy: -0.358 local terms energy: -99.630058 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -226.565572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.565572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.593372 (E_RNA) where: Base-Base interactions energy: -128.076 where: short stacking energy: -86.604 Base-Backbone interact. energy: -0.032 local terms energy: -98.484506 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -23.038 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -223.356779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.356779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.430280 (E_RNA) where: Base-Base interactions energy: -123.528 where: short stacking energy: -74.294 Base-Backbone interact. energy: -0.017 local terms energy: -99.884759 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -22.396 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -191.627703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.627703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.839236 (E_RNA) where: Base-Base interactions energy: -99.926 where: short stacking energy: -73.134 Base-Backbone interact. energy: -0.113 local terms energy: -91.799569 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -197.550711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.550711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.704613 (E_RNA) where: Base-Base interactions energy: -111.150 where: short stacking energy: -66.078 Base-Backbone interact. energy: -0.480 local terms energy: -86.075424 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -13.466 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -169.879322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.879322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.886724 (E_RNA) where: Base-Base interactions energy: -88.729 where: short stacking energy: -44.553 Base-Backbone interact. energy: -0.188 local terms energy: -80.969576 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -10.050 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -165.540771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.540771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.813080 (E_RNA) where: Base-Base interactions energy: -91.258 where: short stacking energy: -51.186 Base-Backbone interact. energy: -0.631 local terms energy: -73.923929 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -7.126 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -161.902412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.902412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.940968 (E_RNA) where: Base-Base interactions energy: -85.003 where: short stacking energy: -47.774 Base-Backbone interact. energy: 1.017 local terms energy: -77.955132 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -6.753 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -150.135923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.135923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.269433 (E_RNA) where: Base-Base interactions energy: -73.702 where: short stacking energy: -49.812 Base-Backbone interact. energy: -0.297 local terms energy: -76.271178 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -8.277 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -122.581047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.581047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.617088 (E_RNA) where: Base-Base interactions energy: -64.391 where: short stacking energy: -31.930 Base-Backbone interact. energy: -0.793 local terms energy: -57.432694 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: 1.624 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -242.390618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.390618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.390618 (E_RNA) where: Base-Base interactions energy: -133.847 where: short stacking energy: -89.413 Base-Backbone interact. energy: -0.165 local terms energy: -108.378863 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -25.972 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: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -225.128565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.128565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.128565 (E_RNA) where: Base-Base interactions energy: -120.762 where: short stacking energy: -78.563 Base-Backbone interact. energy: -0.153 local terms energy: -104.213763 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -22.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -218.498999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.498999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.534616 (E_RNA) where: Base-Base interactions energy: -115.927 where: short stacking energy: -77.712 Base-Backbone interact. energy: -0.116 local terms energy: -102.491816 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -21.095 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -206.510230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.510230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.510230 (E_RNA) where: Base-Base interactions energy: -116.037 where: short stacking energy: -68.938 Base-Backbone interact. energy: -0.134 local terms energy: -90.339545 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -14.515 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: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -187.518208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.518208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.567358 (E_RNA) where: Base-Base interactions energy: -97.451 where: short stacking energy: -66.616 Base-Backbone interact. energy: 0.267 local terms energy: -90.383171 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -14.368 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -178.987318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.987318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.030963 (E_RNA) where: Base-Base interactions energy: -106.806 where: short stacking energy: -61.064 Base-Backbone interact. energy: -0.279 local terms energy: -71.946151 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -11.410 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -156.366591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.366591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.407039 (E_RNA) where: Base-Base interactions energy: -84.691 where: short stacking energy: -51.155 Base-Backbone interact. energy: -0.379 local terms energy: -71.337551 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -9.317 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -154.410329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.410329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.457991 (E_RNA) where: Base-Base interactions energy: -82.584 where: short stacking energy: -52.427 Base-Backbone interact. energy: 0.086 local terms energy: -71.960035 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -5.913 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -149.643450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.643450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.766547 (E_RNA) where: Base-Base interactions energy: -75.381 where: short stacking energy: -43.878 Base-Backbone interact. energy: -0.277 local terms energy: -74.108449 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -6.189 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -122.834777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.834777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.834777 (E_RNA) where: Base-Base interactions energy: -64.078 where: short stacking energy: -40.717 Base-Backbone interact. energy: -0.361 local terms energy: -58.396118 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -2.199 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: 249 Temperature: 0.900000 Total energy: -245.483744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.483744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.483744 (E_RNA) where: Base-Base interactions energy: -140.799 where: short stacking energy: -96.485 Base-Backbone interact. energy: 0.017 local terms energy: -104.701640 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -25.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -216.588475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.588475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.749291 (E_RNA) where: Base-Base interactions energy: -114.129 where: short stacking energy: -71.530 Base-Backbone interact. energy: 0.300 local terms energy: -102.920715 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -21.597 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -216.739226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.739226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.747320 (E_RNA) where: Base-Base interactions energy: -117.316 where: short stacking energy: -77.332 Base-Backbone interact. energy: -0.100 local terms energy: -99.331149 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -192.209774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.209774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.378673 (E_RNA) where: Base-Base interactions energy: -103.448 where: short stacking energy: -58.248 Base-Backbone interact. energy: -0.102 local terms energy: -88.828698 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -13.899 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -166.232758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.232758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.307577 (E_RNA) where: Base-Base interactions energy: -85.327 where: short stacking energy: -53.559 Base-Backbone interact. energy: -0.063 local terms energy: -80.917367 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -10.367 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -171.259597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.259597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.261237 (E_RNA) where: Base-Base interactions energy: -84.771 where: short stacking energy: -49.438 Base-Backbone interact. energy: -0.131 local terms energy: -86.358769 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -6.050 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -167.181110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.181110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.269537 (E_RNA) where: Base-Base interactions energy: -84.666 where: short stacking energy: -62.085 Base-Backbone interact. energy: -0.097 local terms energy: -82.506751 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -15.299 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -163.904401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.904401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.045380 (E_RNA) where: Base-Base interactions energy: -91.396 where: short stacking energy: -50.839 Base-Backbone interact. energy: -0.281 local terms energy: -72.367820 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -11.867 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -10.594 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -154.045462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.045462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.080128 (E_RNA) where: Base-Base interactions energy: -86.639 where: short stacking energy: -55.560 Base-Backbone interact. energy: 0.493 local terms energy: -67.934191 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -7.587 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -134.940085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.940085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.955377 (E_RNA) where: Base-Base interactions energy: -67.062 where: short stacking energy: -34.903 Base-Backbone interact. energy: -0.274 local terms energy: -67.619030 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -10.336 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -232.489478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.489478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.489478 (E_RNA) where: Base-Base interactions energy: -137.040 where: short stacking energy: -86.528 Base-Backbone interact. energy: -0.158 local terms energy: -95.291536 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -22.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -243.577892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.577892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.831990 (E_RNA) where: Base-Base interactions energy: -136.269 where: short stacking energy: -92.216 Base-Backbone interact. energy: -0.027 local terms energy: -107.535547 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -28.825 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -228.113692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.113692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.113692 (E_RNA) where: Base-Base interactions energy: -126.466 where: short stacking energy: -83.654 Base-Backbone interact. energy: -0.029 local terms energy: -101.618881 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -22.616 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: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -193.207413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.207413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.207413 (E_RNA) where: Base-Base interactions energy: -98.178 where: short stacking energy: -50.840 Base-Backbone interact. energy: -0.031 local terms energy: -94.998362 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -14.342 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: 250 Temperature: 1.100000 Total energy: -191.354090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.354090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.379774 (E_RNA) where: Base-Base interactions energy: -106.249 where: short stacking energy: -66.210 Base-Backbone interact. energy: -0.046 local terms energy: -85.084571 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -14.773 Dist. restrs. and SS energy: 0.026 (S_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: 250 Temperature: 1.150000 Total energy: -170.431006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.431006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.488616 (E_RNA) where: Base-Base interactions energy: -86.350 where: short stacking energy: -54.516 Base-Backbone interact. energy: -0.018 local terms energy: -84.120718 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -8.267 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -160.808804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.808804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.860791 (E_RNA) where: Base-Base interactions energy: -82.312 where: short stacking energy: -49.335 Base-Backbone interact. energy: 0.249 local terms energy: -78.798370 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -12.330 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -143.075109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.075109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.168277 (E_RNA) where: Base-Base interactions energy: -65.385 where: short stacking energy: -42.213 Base-Backbone interact. energy: -0.622 local terms energy: -77.161538 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -7.840 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -140.944363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.944363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.030130 (E_RNA) where: Base-Base interactions energy: -65.340 where: short stacking energy: -37.433 Base-Backbone interact. energy: -0.546 local terms energy: -75.143997 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -6.838 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -149.350597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.350597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.562983 (E_RNA) where: Base-Base interactions energy: -86.786 where: short stacking energy: -43.434 Base-Backbone interact. energy: -0.306 local terms energy: -62.471717 where: bonds (distance) C4'-P energy: -8.252 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -2.899 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -235.596660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.596660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.610951 (E_RNA) where: Base-Base interactions energy: -124.921 where: short stacking energy: -84.870 Base-Backbone interact. energy: -0.380 local terms energy: -110.309640 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -24.284 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -238.635542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.635542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.694349 (E_RNA) where: Base-Base interactions energy: -135.487 where: short stacking energy: -93.190 Base-Backbone interact. energy: -0.417 local terms energy: -102.790572 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -27.420 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -223.708955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.708955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.717822 (E_RNA) where: Base-Base interactions energy: -118.878 where: short stacking energy: -79.376 Base-Backbone interact. energy: -0.041 local terms energy: -104.799309 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -26.163 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -178.989708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.989708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.272694 (E_RNA) where: Base-Base interactions energy: -105.171 where: short stacking energy: -64.960 Base-Backbone interact. energy: -0.042 local terms energy: -74.060586 where: bonds (distance) C4'-P energy: -9.421 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -14.141 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -199.363649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.363649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.419239 (E_RNA) where: Base-Base interactions energy: -106.746 where: short stacking energy: -70.038 Base-Backbone interact. energy: 0.364 local terms energy: -93.037167 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -16.604 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -162.215053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.215053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215053 (E_RNA) where: Base-Base interactions energy: -77.950 where: short stacking energy: -45.057 Base-Backbone interact. energy: -0.128 local terms energy: -84.137008 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -8.808 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: 251 Temperature: 1.200000 Total energy: -181.112522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.112522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.112522 (E_RNA) where: Base-Base interactions energy: -99.897 where: short stacking energy: -68.046 Base-Backbone interact. energy: -0.102 local terms energy: -81.113544 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -2.922 tors. eta vs tors. theta energy: -15.115 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: 251 Temperature: 1.250000 Total energy: -139.636085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.636085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.240971 (E_RNA) where: Base-Base interactions energy: -74.616 where: short stacking energy: -43.615 Base-Backbone interact. energy: 0.834 local terms energy: -66.458806 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -8.266 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -5.242 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -155.351720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.351720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.387240 (E_RNA) where: Base-Base interactions energy: -77.587 where: short stacking energy: -48.309 Base-Backbone interact. energy: -0.239 local terms energy: -77.561164 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -10.484 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -142.111960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.111960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.147623 (E_RNA) where: Base-Base interactions energy: -70.967 where: short stacking energy: -39.919 Base-Backbone interact. energy: -0.190 local terms energy: -70.990810 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -5.858 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -227.069591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.069591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.069591 (E_RNA) where: Base-Base interactions energy: -119.039 where: short stacking energy: -82.387 Base-Backbone interact. energy: -0.210 local terms energy: -107.819887 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -29.133 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: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -221.510049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.510049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.513971 (E_RNA) where: Base-Base interactions energy: -122.371 where: short stacking energy: -79.479 Base-Backbone interact. energy: -0.110 local terms energy: -99.033443 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -23.226 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -213.859618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.859618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.880676 (E_RNA) where: Base-Base interactions energy: -123.824 where: short stacking energy: -82.278 Base-Backbone interact. energy: -0.057 local terms energy: -90.000026 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -18.138 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -202.580874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.580874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.738479 (E_RNA) where: Base-Base interactions energy: -113.055 where: short stacking energy: -67.460 Base-Backbone interact. energy: -0.094 local terms energy: -89.589570 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -18.595 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -186.908661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.908661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.908661 (E_RNA) where: Base-Base interactions energy: -111.866 where: short stacking energy: -64.268 Base-Backbone interact. energy: -0.022 local terms energy: -75.021459 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -13.775 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: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -181.415380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.415380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.415380 (E_RNA) where: Base-Base interactions energy: -106.084 where: short stacking energy: -59.089 Base-Backbone interact. energy: -0.407 local terms energy: -74.924310 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -9.222 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: 252 Temperature: 1.200000 Total energy: -164.595623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.595623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.613080 (E_RNA) where: Base-Base interactions energy: -89.200 where: short stacking energy: -60.223 Base-Backbone interact. energy: -0.010 local terms energy: -75.403726 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -11.292 Dist. restrs. and SS energy: 0.017 (S_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: 252 Temperature: 1.250000 Total energy: -155.773737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.773737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.773737 (E_RNA) where: Base-Base interactions energy: -84.283 where: short stacking energy: -50.517 Base-Backbone interact. energy: -0.090 local terms energy: -71.401006 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -6.939 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: 252 Temperature: 1.300000 Total energy: -134.395296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.395296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.806678 (E_RNA) where: Base-Base interactions energy: -67.034 where: short stacking energy: -34.718 Base-Backbone interact. energy: 1.284 local terms energy: -69.056729 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -1.425 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -131.347502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.347502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.440927 (E_RNA) where: Base-Base interactions energy: -59.203 where: short stacking energy: -35.656 Base-Backbone interact. energy: -0.260 local terms energy: -71.978143 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -0.052 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -239.538897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.538897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.580929 (E_RNA) where: Base-Base interactions energy: -135.401 where: short stacking energy: -89.261 Base-Backbone interact. energy: -0.024 local terms energy: -104.155349 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -23.791 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -229.324245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.324245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.424852 (E_RNA) where: Base-Base interactions energy: -127.734 where: short stacking energy: -86.055 Base-Backbone interact. energy: -0.003 local terms energy: -101.687354 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -25.589 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -213.348048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.348048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.348048 (E_RNA) where: Base-Base interactions energy: -118.850 where: short stacking energy: -74.159 Base-Backbone interact. energy: -0.156 local terms energy: -94.341337 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -21.286 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: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -183.111499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.111499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.161177 (E_RNA) where: Base-Base interactions energy: -97.168 where: short stacking energy: -62.297 Base-Backbone interact. energy: -0.240 local terms energy: -85.753294 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -16.884 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -173.651461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.651461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.831789 (E_RNA) where: Base-Base interactions energy: -90.947 where: short stacking energy: -65.007 Base-Backbone interact. energy: 0.635 local terms energy: -83.519352 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -8.996 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -166.140624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.140624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.488455 (E_RNA) where: Base-Base interactions energy: -97.682 where: short stacking energy: -52.495 Base-Backbone interact. energy: -0.722 local terms energy: -68.085123 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -9.775 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -178.145654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.145654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.145654 (E_RNA) where: Base-Base interactions energy: -98.547 where: short stacking energy: -56.579 Base-Backbone interact. energy: -0.749 local terms energy: -78.850115 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -13.764 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -145.963575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.963575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.963575 (E_RNA) where: Base-Base interactions energy: -83.241 where: short stacking energy: -40.653 Base-Backbone interact. energy: -0.309 local terms energy: -62.413201 where: bonds (distance) C4'-P energy: -5.222 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -8.469 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: 253 Temperature: 1.300000 Total energy: -147.054040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.054040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.057927 (E_RNA) where: Base-Base interactions energy: -78.711 where: short stacking energy: -43.136 Base-Backbone interact. energy: -0.374 local terms energy: -67.973404 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -12.118 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -1.582 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -137.610751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.610751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.610751 (E_RNA) where: Base-Base interactions energy: -69.578 where: short stacking energy: -37.298 Base-Backbone interact. energy: -0.104 local terms energy: -67.928728 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -6.291 tors. eta vs tors. theta energy: -6.507 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: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -239.533897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.533897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.706945 (E_RNA) where: Base-Base interactions energy: -139.999 where: short stacking energy: -100.172 Base-Backbone interact. energy: -0.047 local terms energy: -99.661063 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -23.287 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -224.687301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.687301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.687301 (E_RNA) where: Base-Base interactions energy: -131.529 where: short stacking energy: -79.797 Base-Backbone interact. energy: -1.093 local terms energy: -92.065768 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -23.274 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: 254 Temperature: 1.000000 Total energy: -217.147940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.147940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.147940 (E_RNA) where: Base-Base interactions energy: -120.452 where: short stacking energy: -72.528 Base-Backbone interact. energy: -0.046 local terms energy: -96.650391 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -18.428 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: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -200.421723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.421723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.421723 (E_RNA) where: Base-Base interactions energy: -111.384 where: short stacking energy: -67.364 Base-Backbone interact. energy: -0.050 local terms energy: -88.987651 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -19.986 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: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -177.163087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.163087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.163087 (E_RNA) where: Base-Base interactions energy: -94.279 where: short stacking energy: -64.442 Base-Backbone interact. energy: -0.175 local terms energy: -82.709131 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -18.156 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: 254 Temperature: 1.150000 Total energy: -174.509995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.509995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.530303 (E_RNA) where: Base-Base interactions energy: -102.954 where: short stacking energy: -60.742 Base-Backbone interact. energy: 0.658 local terms energy: -72.234228 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -11.954 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -169.595780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.595780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.595780 (E_RNA) where: Base-Base interactions energy: -97.060 where: short stacking energy: -57.655 Base-Backbone interact. energy: -0.316 local terms energy: -72.218952 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -8.695 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: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -146.912844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.912844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.996150 (E_RNA) where: Base-Base interactions energy: -76.932 where: short stacking energy: -49.471 Base-Backbone interact. energy: -0.703 local terms energy: -69.361703 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -13.659 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -155.715357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.715357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.715357 (E_RNA) where: Base-Base interactions energy: -76.128 where: short stacking energy: -47.583 Base-Backbone interact. energy: -0.079 local terms energy: -79.508070 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -11.145 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: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -156.826712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.826712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.894878 (E_RNA) where: Base-Base interactions energy: -86.380 where: short stacking energy: -40.646 Base-Backbone interact. energy: -0.006 local terms energy: -70.508972 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -8.069 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -244.357997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.357997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.469123 (E_RNA) where: Base-Base interactions energy: -141.928 where: short stacking energy: -92.774 Base-Backbone interact. energy: -0.083 local terms energy: -102.458643 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -225.510850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.510850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.763943 (E_RNA) where: Base-Base interactions energy: -128.772 where: short stacking energy: -75.053 Base-Backbone interact. energy: 1.091 local terms energy: -98.083028 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -194.918627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.918627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.918627 (E_RNA) where: Base-Base interactions energy: -105.635 where: short stacking energy: -63.283 Base-Backbone interact. energy: -0.065 local terms energy: -89.219295 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -16.158 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: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -180.121138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.121138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.121138 (E_RNA) where: Base-Base interactions energy: -96.827 where: short stacking energy: -64.090 Base-Backbone interact. energy: -0.127 local terms energy: -83.167153 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -13.676 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: 255 Temperature: 1.100000 Total energy: -177.326641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.326641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.347273 (E_RNA) where: Base-Base interactions energy: -87.777 where: short stacking energy: -51.581 Base-Backbone interact. energy: -0.134 local terms energy: -89.436147 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -13.271 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -171.465247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.465247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.465247 (E_RNA) where: Base-Base interactions energy: -94.755 where: short stacking energy: -53.318 Base-Backbone interact. energy: -0.100 local terms energy: -76.610231 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -13.623 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: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -156.995123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.995123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.103222 (E_RNA) where: Base-Base interactions energy: -85.883 where: short stacking energy: -45.593 Base-Backbone interact. energy: -0.158 local terms energy: -71.062468 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -5.838 tors. eta vs tors. theta energy: -3.815 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -178.617144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.617144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.617144 (E_RNA) where: Base-Base interactions energy: -93.450 where: short stacking energy: -50.860 Base-Backbone interact. energy: -0.035 local terms energy: -85.132774 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -14.335 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: 255 Temperature: 1.300000 Total energy: -150.911343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.911343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.911343 (E_RNA) where: Base-Base interactions energy: -73.619 where: short stacking energy: -43.885 Base-Backbone interact. energy: 0.722 local terms energy: -78.014399 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -6.629 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: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -140.233619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.233619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.278734 (E_RNA) where: Base-Base interactions energy: -74.383 where: short stacking energy: -46.773 Base-Backbone interact. energy: -0.366 local terms energy: -65.529368 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -1.222 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -247.107113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.107113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.107234 (E_RNA) where: Base-Base interactions energy: -144.747 where: short stacking energy: -100.303 Base-Backbone interact. energy: -0.006 local terms energy: -102.353895 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -223.272198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.272198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.510402 (E_RNA) where: Base-Base interactions energy: -124.077 where: short stacking energy: -83.154 Base-Backbone interact. energy: -0.096 local terms energy: -99.337038 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -218.335765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.335765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.335765 (E_RNA) where: Base-Base interactions energy: -115.995 where: short stacking energy: -71.895 Base-Backbone interact. energy: -0.003 local terms energy: -102.337706 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -20.533 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: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -165.911926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.911926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.913020 (E_RNA) where: Base-Base interactions energy: -81.043 where: short stacking energy: -53.087 Base-Backbone interact. energy: -0.216 local terms energy: -84.653835 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -7.294 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -165.614611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.614611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.898021 (E_RNA) where: Base-Base interactions energy: -90.612 where: short stacking energy: -60.600 Base-Backbone interact. energy: -0.127 local terms energy: -75.158672 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -15.368 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -158.767833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.767833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.797621 (E_RNA) where: Base-Base interactions energy: -81.822 where: short stacking energy: -56.149 Base-Backbone interact. energy: -0.055 local terms energy: -76.920595 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -4.144 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -186.373106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.373106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.414907 (E_RNA) where: Base-Base interactions energy: -98.913 where: short stacking energy: -63.038 Base-Backbone interact. energy: -0.012 local terms energy: -87.490378 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -21.737 Dist. restrs. and SS energy: 0.042 (S_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: 256 Temperature: 1.250000 Total energy: -144.114176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.114176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.154691 (E_RNA) where: Base-Base interactions energy: -79.875 where: short stacking energy: -46.409 Base-Backbone interact. energy: 0.863 local terms energy: -65.143026 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: 1.213 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -136.383212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.383212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.579280 (E_RNA) where: Base-Base interactions energy: -60.474 where: short stacking energy: -26.146 Base-Backbone interact. energy: -0.290 local terms energy: -75.815388 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -6.100 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -136.809610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.809610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.809610 (E_RNA) where: Base-Base interactions energy: -69.417 where: short stacking energy: -47.192 Base-Backbone interact. energy: -0.052 local terms energy: -67.340736 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -10.577 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: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -246.371026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.371026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.436047 (E_RNA) where: Base-Base interactions energy: -135.501 where: short stacking energy: -95.202 Base-Backbone interact. energy: -0.004 local terms energy: -110.930800 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -30.421 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -220.184370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.184370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.184370 (E_RNA) where: Base-Base interactions energy: -123.562 where: short stacking energy: -82.672 Base-Backbone interact. energy: -0.107 local terms energy: -96.515516 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -208.461193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.461193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.461193 (E_RNA) where: Base-Base interactions energy: -115.439 where: short stacking energy: -69.658 Base-Backbone interact. energy: -0.421 local terms energy: -92.601419 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -19.051 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: 257 Temperature: 1.050000 Total energy: -218.219932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.219932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.219932 (E_RNA) where: Base-Base interactions energy: -128.364 where: short stacking energy: -82.558 Base-Backbone interact. energy: -0.291 local terms energy: -89.565071 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -182.162399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.162399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.162399 (E_RNA) where: Base-Base interactions energy: -99.745 where: short stacking energy: -71.983 Base-Backbone interact. energy: 4.487 local terms energy: -86.903504 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -13.931 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: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -183.845627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.845627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.853021 (E_RNA) where: Base-Base interactions energy: -99.999 where: short stacking energy: -54.568 Base-Backbone interact. energy: -0.129 local terms energy: -83.725023 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -12.666 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -143.618362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.618362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.620672 (E_RNA) where: Base-Base interactions energy: -72.548 where: short stacking energy: -40.152 Base-Backbone interact. energy: 2.411 local terms energy: -73.482937 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -3.706 Dist. restrs. and SS energy: 0.002 (S_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: 257 Temperature: 1.250000 Total energy: -153.049790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.049790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.619401 (E_RNA) where: Base-Base interactions energy: -79.176 where: short stacking energy: -46.285 Base-Backbone interact. energy: -0.111 local terms energy: -74.332866 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -6.613 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -140.321508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.321508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.669760 (E_RNA) where: Base-Base interactions energy: -73.072 where: short stacking energy: -44.763 Base-Backbone interact. energy: -0.217 local terms energy: -67.380156 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -2.687 tors. eta vs tors. theta energy: -8.170 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -143.578333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.578333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.601780 (E_RNA) where: Base-Base interactions energy: -77.373 where: short stacking energy: -41.105 Base-Backbone interact. energy: -0.558 local terms energy: -65.670679 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -1.323 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -244.111424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.111424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.139982 (E_RNA) where: Base-Base interactions energy: -134.875 where: short stacking energy: -98.324 Base-Backbone interact. energy: -0.004 local terms energy: -109.261074 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -28.422 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -227.001629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.001629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.012224 (E_RNA) where: Base-Base interactions energy: -123.876 where: short stacking energy: -78.143 Base-Backbone interact. energy: -0.028 local terms energy: -103.107940 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -206.195453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.195453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.195453 (E_RNA) where: Base-Base interactions energy: -114.675 where: short stacking energy: -74.090 Base-Backbone interact. energy: -0.300 local terms energy: -91.221061 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -18.602 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: 258 Temperature: 1.050000 Total energy: -191.084515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.084515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.084515 (E_RNA) where: Base-Base interactions energy: -109.933 where: short stacking energy: -66.227 Base-Backbone interact. energy: -0.188 local terms energy: -80.963990 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -10.803 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: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -162.846479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.846479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.901618 (E_RNA) where: Base-Base interactions energy: -81.919 where: short stacking energy: -56.603 Base-Backbone interact. energy: -0.194 local terms energy: -80.788630 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -12.741 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -167.397304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.397304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.463575 (E_RNA) where: Base-Base interactions energy: -94.102 where: short stacking energy: -63.321 Base-Backbone interact. energy: -0.061 local terms energy: -73.300349 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -10.135 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -160.642327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.642327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.642327 (E_RNA) where: Base-Base interactions energy: -91.730 where: short stacking energy: -59.791 Base-Backbone interact. energy: -0.273 local terms energy: -68.639355 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -8.206 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: 258 Temperature: 1.250000 Total energy: -143.842033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.842033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.915214 (E_RNA) where: Base-Base interactions energy: -71.302 where: short stacking energy: -43.345 Base-Backbone interact. energy: 3.263 local terms energy: -75.876832 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -4.155 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -142.058531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.058531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.265953 (E_RNA) where: Base-Base interactions energy: -73.386 where: short stacking energy: -42.010 Base-Backbone interact. energy: -0.358 local terms energy: -68.522111 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -3.805 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -136.664197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.664197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.745287 (E_RNA) where: Base-Base interactions energy: -58.103 where: short stacking energy: -29.840 Base-Backbone interact. energy: -1.099 local terms energy: -77.543408 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -8.772 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -239.584397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.584397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.584397 (E_RNA) where: Base-Base interactions energy: -132.909 where: short stacking energy: -86.976 Base-Backbone interact. energy: -0.008 local terms energy: -106.667529 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -23.768 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: 259 Temperature: 0.950000 Total energy: -228.730666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.730666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.730666 (E_RNA) where: Base-Base interactions energy: -123.797 where: short stacking energy: -79.902 Base-Backbone interact. energy: -0.004 local terms energy: -104.929744 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -24.050 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -190.566146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.566146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.640622 (E_RNA) where: Base-Base interactions energy: -103.104 where: short stacking energy: -60.194 Base-Backbone interact. energy: -0.200 local terms energy: -87.336719 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -14.160 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -182.588751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.588751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.588751 (E_RNA) where: Base-Base interactions energy: -98.987 where: short stacking energy: -59.150 Base-Backbone interact. energy: -0.291 local terms energy: -83.310796 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -12.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -175.678132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.678132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.836191 (E_RNA) where: Base-Base interactions energy: -102.070 where: short stacking energy: -65.314 Base-Backbone interact. energy: -0.459 local terms energy: -73.307916 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -12.074 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -167.490628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.490628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.490628 (E_RNA) where: Base-Base interactions energy: -91.623 where: short stacking energy: -60.840 Base-Backbone interact. energy: -0.126 local terms energy: -75.741227 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -11.972 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: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -163.796697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.796697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.808524 (E_RNA) where: Base-Base interactions energy: -85.224 where: short stacking energy: -51.944 Base-Backbone interact. energy: -0.050 local terms energy: -78.535267 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -8.713 Dist. restrs. and SS energy: 0.012 (S_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: 259 Temperature: 1.250000 Total energy: -146.725838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.725838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.941687 (E_RNA) where: Base-Base interactions energy: -77.578 where: short stacking energy: -48.149 Base-Backbone interact. energy: -0.518 local terms energy: -68.846525 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -6.336 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -153.097210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.097210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.353573 (E_RNA) where: Base-Base interactions energy: -75.753 where: short stacking energy: -54.133 Base-Backbone interact. energy: -0.081 local terms energy: -77.519627 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -9.885 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -144.245365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.245365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.298488 (E_RNA) where: Base-Base interactions energy: -62.408 where: short stacking energy: -36.660 Base-Backbone interact. energy: 0.069 local terms energy: -81.959418 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -7.642 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -234.144692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.144692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.172731 (E_RNA) where: Base-Base interactions energy: -132.140 where: short stacking energy: -87.357 Base-Backbone interact. energy: -0.122 local terms energy: -101.910821 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -23.974 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -217.843213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.843213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.843213 (E_RNA) where: Base-Base interactions energy: -127.086 where: short stacking energy: -80.692 Base-Backbone interact. energy: -0.101 local terms energy: -90.656164 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -17.609 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: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -207.027464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.027464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.156527 (E_RNA) where: Base-Base interactions energy: -111.379 where: short stacking energy: -82.453 Base-Backbone interact. energy: -0.026 local terms energy: -95.751676 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -24.119 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -203.606361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.606361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.606681 (E_RNA) where: Base-Base interactions energy: -107.429 where: short stacking energy: -64.869 Base-Backbone interact. energy: -0.032 local terms energy: -96.146057 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -21.137 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: 260 Temperature: 1.100000 Total energy: -165.609813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.609813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.609813 (E_RNA) where: Base-Base interactions energy: -90.152 where: short stacking energy: -53.362 Base-Backbone interact. energy: -0.033 local terms energy: -75.424393 where: bonds (distance) C4'-P energy: -8.301 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -10.888 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: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -175.927507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.927507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.954409 (E_RNA) where: Base-Base interactions energy: -97.019 where: short stacking energy: -55.256 Base-Backbone interact. energy: -0.122 local terms energy: -78.813069 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -8.603 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -160.009058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.009058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.009058 (E_RNA) where: Base-Base interactions energy: -83.235 where: short stacking energy: -49.729 Base-Backbone interact. energy: -0.079 local terms energy: -76.695281 where: bonds (distance) C4'-P energy: -7.793 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -14.047 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: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -150.978786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.978786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.021202 (E_RNA) where: Base-Base interactions energy: -80.222 where: short stacking energy: -46.145 Base-Backbone interact. energy: -0.060 local terms energy: -70.739720 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -6.902 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -155.919097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.919097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.946294 (E_RNA) where: Base-Base interactions energy: -96.101 where: short stacking energy: -59.676 Base-Backbone interact. energy: -0.007 local terms energy: -59.838344 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -12.663 flat angles C4'-P-C4' energy: -9.701 flat angles P-C4'-P energy: -3.898 tors. eta vs tors. theta energy: -11.685 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -122.008491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.008491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.269471 (E_RNA) where: Base-Base interactions energy: -58.682 where: short stacking energy: -34.346 Base-Backbone interact. energy: -1.010 local terms energy: -62.577450 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: 1.361 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -240.974769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.974769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.974769 (E_RNA) where: Base-Base interactions energy: -142.784 where: short stacking energy: -98.439 Base-Backbone interact. energy: -0.147 local terms energy: -98.043779 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -26.468 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: 261 Temperature: 0.950000 Total energy: -225.097656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.097656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.136178 (E_RNA) where: Base-Base interactions energy: -127.430 where: short stacking energy: -90.806 Base-Backbone interact. energy: -0.077 local terms energy: -97.629350 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -196.584142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.584142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.584142 (E_RNA) where: Base-Base interactions energy: -107.365 where: short stacking energy: -77.285 Base-Backbone interact. energy: -0.034 local terms energy: -89.186095 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -15.490 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: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -179.909004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.909004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.909004 (E_RNA) where: Base-Base interactions energy: -96.334 where: short stacking energy: -63.230 Base-Backbone interact. energy: -0.070 local terms energy: -83.504196 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -12.448 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: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -187.441769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.441769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.485133 (E_RNA) where: Base-Base interactions energy: -100.039 where: short stacking energy: -53.253 Base-Backbone interact. energy: -0.115 local terms energy: -87.331137 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -12.402 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -165.234244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.234244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.387449 (E_RNA) where: Base-Base interactions energy: -91.443 where: short stacking energy: -52.080 Base-Backbone interact. energy: 0.348 local terms energy: -74.291907 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -152.034953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.034953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.062838 (E_RNA) where: Base-Base interactions energy: -78.614 where: short stacking energy: -42.114 Base-Backbone interact. energy: 0.312 local terms energy: -73.760934 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -4.286 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -143.163943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.163943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.293185 (E_RNA) where: Base-Base interactions energy: -70.831 where: short stacking energy: -44.263 Base-Backbone interact. energy: -0.069 local terms energy: -72.392949 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -8.782 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -138.625764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.625764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.781560 (E_RNA) where: Base-Base interactions energy: -72.028 where: short stacking energy: -44.543 Base-Backbone interact. energy: 1.742 local terms energy: -68.495631 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -5.224 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -126.410851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.410851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.647842 (E_RNA) where: Base-Base interactions energy: -69.892 where: short stacking energy: -40.055 Base-Backbone interact. energy: -0.175 local terms energy: -56.581016 where: bonds (distance) C4'-P energy: -5.013 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -7.138 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -232.501036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.501036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.716891 (E_RNA) where: Base-Base interactions energy: -130.500 where: short stacking energy: -90.264 Base-Backbone interact. energy: -0.109 local terms energy: -102.108137 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -228.228394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.228394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.228394 (E_RNA) where: Base-Base interactions energy: -125.009 where: short stacking energy: -83.988 Base-Backbone interact. energy: -0.414 local terms energy: -102.805381 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -25.452 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: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -201.022934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.022934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.023090 (E_RNA) where: Base-Base interactions energy: -107.726 where: short stacking energy: -60.877 Base-Backbone interact. energy: -0.163 local terms energy: -93.134738 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -17.682 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: 262 Temperature: 1.050000 Total energy: -171.170358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.170358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.177157 (E_RNA) where: Base-Base interactions energy: -91.526 where: short stacking energy: -61.303 Base-Backbone interact. energy: -0.128 local terms energy: -79.523012 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -12.167 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -158.352967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.352967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.352967 (E_RNA) where: Base-Base interactions energy: -75.327 where: short stacking energy: -49.650 Base-Backbone interact. energy: -0.349 local terms energy: -82.677494 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -11.177 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: 262 Temperature: 1.150000 Total energy: -178.989924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.989924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.995838 (E_RNA) where: Base-Base interactions energy: -101.897 where: short stacking energy: -58.287 Base-Backbone interact. energy: 0.670 local terms energy: -77.769375 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -8.871 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -153.164302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.164302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.164302 (E_RNA) where: Base-Base interactions energy: -84.401 where: short stacking energy: -47.605 Base-Backbone interact. energy: 0.183 local terms energy: -68.946200 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -6.650 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: 262 Temperature: 1.250000 Total energy: -159.480014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.480014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.480014 (E_RNA) where: Base-Base interactions energy: -82.062 where: short stacking energy: -52.452 Base-Backbone interact. energy: 1.188 local terms energy: -78.605499 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -11.766 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: 262 Temperature: 1.300000 Total energy: -145.485532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.485532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.485532 (E_RNA) where: Base-Base interactions energy: -82.017 where: short stacking energy: -52.034 Base-Backbone interact. energy: -0.148 local terms energy: -63.320255 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -5.918 tors. eta vs tors. theta energy: -1.701 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: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -122.825660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.825660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.837937 (E_RNA) where: Base-Base interactions energy: -56.465 where: short stacking energy: -31.335 Base-Backbone interact. energy: -0.107 local terms energy: -66.266185 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: 1.546 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -228.913600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.913600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.913600 (E_RNA) where: Base-Base interactions energy: -126.878 where: short stacking energy: -85.108 Base-Backbone interact. energy: -0.274 local terms energy: -101.761602 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -24.882 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: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -213.710848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.710848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.997078 (E_RNA) where: Base-Base interactions energy: -114.879 where: short stacking energy: -67.229 Base-Backbone interact. energy: -0.136 local terms energy: -98.982137 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -198.854640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.854640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.871214 (E_RNA) where: Base-Base interactions energy: -110.365 where: short stacking energy: -69.300 Base-Backbone interact. energy: -0.088 local terms energy: -88.418445 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -13.226 Dist. restrs. and SS energy: 0.017 (S_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: 263 Temperature: 1.050000 Total energy: -206.402265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.402265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.405216 (E_RNA) where: Base-Base interactions energy: -119.525 where: short stacking energy: -81.818 Base-Backbone interact. energy: 0.530 local terms energy: -87.410133 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -16.961 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -166.799741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.799741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.859252 (E_RNA) where: Base-Base interactions energy: -84.889 where: short stacking energy: -58.943 Base-Backbone interact. energy: 0.733 local terms energy: -82.703356 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -11.518 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -148.263456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.263456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.263456 (E_RNA) where: Base-Base interactions energy: -85.058 where: short stacking energy: -49.023 Base-Backbone interact. energy: 2.719 local terms energy: -65.924768 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -1.355 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: 263 Temperature: 1.200000 Total energy: -162.595363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.595363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.595363 (E_RNA) where: Base-Base interactions energy: -91.228 where: short stacking energy: -54.793 Base-Backbone interact. energy: -0.358 local terms energy: -71.009418 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -4.420 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -148.576852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.576852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.938726 (E_RNA) where: Base-Base interactions energy: -71.246 where: short stacking energy: -51.329 Base-Backbone interact. energy: -0.165 local terms energy: -77.527467 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -10.418 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -158.916765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.916765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.949895 (E_RNA) where: Base-Base interactions energy: -81.542 where: short stacking energy: -48.462 Base-Backbone interact. energy: -0.245 local terms energy: -77.163483 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -7.916 Dist. restrs. and SS energy: 0.033 (S_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: 263 Temperature: 1.350000 Total energy: -119.441627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.441627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.441627 (E_RNA) where: Base-Base interactions energy: -60.000 where: short stacking energy: -32.150 Base-Backbone interact. energy: 0.940 local terms energy: -60.381564 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: 1.684 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: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -244.726371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.726371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.819516 (E_RNA) where: Base-Base interactions energy: -134.062 where: short stacking energy: -97.547 Base-Backbone interact. energy: 0.603 local terms energy: -111.360755 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -29.688 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -222.942912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.942912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.978079 (E_RNA) where: Base-Base interactions energy: -121.175 where: short stacking energy: -82.808 Base-Backbone interact. energy: -0.081 local terms energy: -101.722182 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -225.005375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.005375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.178464 (E_RNA) where: Base-Base interactions energy: -120.818 where: short stacking energy: -73.933 Base-Backbone interact. energy: -0.259 local terms energy: -104.102001 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -206.290248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.290248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.333993 (E_RNA) where: Base-Base interactions energy: -124.466 where: short stacking energy: -73.070 Base-Backbone interact. energy: -0.405 local terms energy: -81.462546 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -15.746 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -196.396125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.396125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.497799 (E_RNA) where: Base-Base interactions energy: -116.356 where: short stacking energy: -76.336 Base-Backbone interact. energy: -0.031 local terms energy: -80.110330 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -12.761 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -18.514 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -178.842634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.842634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.842634 (E_RNA) where: Base-Base interactions energy: -96.519 where: short stacking energy: -57.861 Base-Backbone interact. energy: -0.220 local terms energy: -82.103379 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -10.617 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: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -162.093513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.093513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.146227 (E_RNA) where: Base-Base interactions energy: -82.165 where: short stacking energy: -51.814 Base-Backbone interact. energy: -0.356 local terms energy: -79.624860 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -10.263 Dist. restrs. and SS energy: 0.053 (S_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: 264 Temperature: 1.250000 Total energy: -154.947284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.947284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.024026 (E_RNA) where: Base-Base interactions energy: -91.020 where: short stacking energy: -53.537 Base-Backbone interact. energy: 0.194 local terms energy: -64.197967 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -5.558 tors. eta vs tors. theta energy: -10.791 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -147.495145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.495145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.495145 (E_RNA) where: Base-Base interactions energy: -64.437 where: short stacking energy: -39.531 Base-Backbone interact. energy: -1.904 local terms energy: -81.153473 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -6.818 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: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -118.508887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.508887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.636644 (E_RNA) where: Base-Base interactions energy: -51.649 where: short stacking energy: -28.348 Base-Backbone interact. energy: 0.019 local terms energy: -67.006401 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -0.658 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -232.311916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.311916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.400625 (E_RNA) where: Base-Base interactions energy: -129.458 where: short stacking energy: -84.032 Base-Backbone interact. energy: 1.090 local terms energy: -104.032972 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -24.189 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -217.542494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.542494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.542494 (E_RNA) where: Base-Base interactions energy: -127.463 where: short stacking energy: -77.288 Base-Backbone interact. energy: -0.009 local terms energy: -90.069865 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -21.703 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: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -224.451656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.451656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.522342 (E_RNA) where: Base-Base interactions energy: -125.158 where: short stacking energy: -85.264 Base-Backbone interact. energy: -0.003 local terms energy: -99.361670 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -26.648 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -200.958154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.958154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.241788 (E_RNA) where: Base-Base interactions energy: -112.469 where: short stacking energy: -66.930 Base-Backbone interact. energy: -0.209 local terms energy: -88.563860 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -15.908 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -190.597370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.597370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.597370 (E_RNA) where: Base-Base interactions energy: -108.316 where: short stacking energy: -70.096 Base-Backbone interact. energy: 0.044 local terms energy: -82.325344 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -14.980 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: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -202.581766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.581766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.798915 (E_RNA) where: Base-Base interactions energy: -110.654 where: short stacking energy: -67.329 Base-Backbone interact. energy: 0.013 local terms energy: -92.157183 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -145.843701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.843701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.844423 (E_RNA) where: Base-Base interactions energy: -73.829 where: short stacking energy: -45.678 Base-Backbone interact. energy: -0.114 local terms energy: -71.901109 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -2.202 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -146.695915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.695915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.186732 (E_RNA) where: Base-Base interactions energy: -78.907 where: short stacking energy: -49.039 Base-Backbone interact. energy: -0.255 local terms energy: -68.024937 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -5.813 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -157.397499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.397499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.397499 (E_RNA) where: Base-Base interactions energy: -76.490 where: short stacking energy: -49.419 Base-Backbone interact. energy: -0.147 local terms energy: -80.760587 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -12.843 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: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -134.920009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.920009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.927917 (E_RNA) where: Base-Base interactions energy: -66.966 where: short stacking energy: -29.545 Base-Backbone interact. energy: -0.327 local terms energy: -67.635108 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -3.287 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -207.965663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.965663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.978339 (E_RNA) where: Base-Base interactions energy: -125.048 where: short stacking energy: -84.344 Base-Backbone interact. energy: 2.117 local terms energy: -85.047727 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -12.498 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -210.626332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.626332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.870025 (E_RNA) where: Base-Base interactions energy: -118.957 where: short stacking energy: -77.369 Base-Backbone interact. energy: -0.272 local terms energy: -91.640731 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -21.157 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -203.923961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.923961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.941849 (E_RNA) where: Base-Base interactions energy: -107.365 where: short stacking energy: -55.232 Base-Backbone interact. energy: -0.088 local terms energy: -96.488809 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -14.205 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -227.791546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.791546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.799741 (E_RNA) where: Base-Base interactions energy: -123.802 where: short stacking energy: -83.350 Base-Backbone interact. energy: -0.034 local terms energy: -103.963805 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -25.515 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -177.854902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.854902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.920539 (E_RNA) where: Base-Base interactions energy: -89.115 where: short stacking energy: -47.429 Base-Backbone interact. energy: -0.155 local terms energy: -88.650499 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -12.702 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -166.781392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.781392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.781910 (E_RNA) where: Base-Base interactions energy: -95.918 where: short stacking energy: -56.351 Base-Backbone interact. energy: -0.102 local terms energy: -70.761772 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -4.124 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -155.305243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.305243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.320935 (E_RNA) where: Base-Base interactions energy: -82.554 where: short stacking energy: -50.636 Base-Backbone interact. energy: -0.735 local terms energy: -72.031224 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -11.394 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -7.193 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -152.374955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.374955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.374955 (E_RNA) where: Base-Base interactions energy: -84.347 where: short stacking energy: -55.331 Base-Backbone interact. energy: -0.258 local terms energy: -67.769424 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -9.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -146.670768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.670768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.001506 (E_RNA) where: Base-Base interactions energy: -88.372 where: short stacking energy: -49.416 Base-Backbone interact. energy: -0.794 local terms energy: -57.834593 where: bonds (distance) C4'-P energy: -9.286 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -6.095 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -130.924004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.924004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.069378 (E_RNA) where: Base-Base interactions energy: -61.059 where: short stacking energy: -39.915 Base-Backbone interact. energy: -0.039 local terms energy: -69.971088 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -13.152 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -10.364 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -220.471378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.471378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.563080 (E_RNA) where: Base-Base interactions energy: -122.900 where: short stacking energy: -72.523 Base-Backbone interact. energy: -0.338 local terms energy: -97.324527 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -20.776 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -226.385042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.385042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.385042 (E_RNA) where: Base-Base interactions energy: -119.947 where: short stacking energy: -75.333 Base-Backbone interact. energy: -0.083 local terms energy: -106.355251 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -22.277 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: 267 Temperature: 1.000000 Total energy: -205.383101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.383101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.383101 (E_RNA) where: Base-Base interactions energy: -111.182 where: short stacking energy: -66.515 Base-Backbone interact. energy: 0.254 local terms energy: -94.454318 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -19.980 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: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -208.227907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.227907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.227907 (E_RNA) where: Base-Base interactions energy: -123.816 where: short stacking energy: -78.469 Base-Backbone interact. energy: -0.125 local terms energy: -84.286350 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -18.821 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: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -185.748291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.748291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.768684 (E_RNA) where: Base-Base interactions energy: -91.849 where: short stacking energy: -64.202 Base-Backbone interact. energy: -0.426 local terms energy: -93.494329 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -18.711 Dist. restrs. and SS energy: 0.020 (S_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: 267 Temperature: 1.150000 Total energy: -161.103742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.103742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.107644 (E_RNA) where: Base-Base interactions energy: -81.823 where: short stacking energy: -48.784 Base-Backbone interact. energy: 0.104 local terms energy: -79.388663 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -9.314 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -166.148006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.148006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.149556 (E_RNA) where: Base-Base interactions energy: -95.887 where: short stacking energy: -54.642 Base-Backbone interact. energy: 0.591 local terms energy: -70.853651 where: bonds (distance) C4'-P energy: -10.123 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -10.885 Dist. restrs. and SS energy: 0.002 (S_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: 267 Temperature: 1.250000 Total energy: -169.205360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.205360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.205360 (E_RNA) where: Base-Base interactions energy: -94.393 where: short stacking energy: -50.488 Base-Backbone interact. energy: -0.083 local terms energy: -74.729610 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -9.251 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: 267 Temperature: 1.300000 Total energy: -135.894056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.894056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.897873 (E_RNA) where: Base-Base interactions energy: -66.834 where: short stacking energy: -36.248 Base-Backbone interact. energy: -0.495 local terms energy: -68.569575 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: 2.407 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -142.782219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.782219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.876861 (E_RNA) where: Base-Base interactions energy: -75.390 where: short stacking energy: -41.209 Base-Backbone interact. energy: -0.745 local terms energy: -66.741791 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -3.178 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -235.531811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.531811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.531811 (E_RNA) where: Base-Base interactions energy: -133.698 where: short stacking energy: -88.150 Base-Backbone interact. energy: -0.041 local terms energy: -101.792999 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -19.814 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: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -218.022307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.022307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.022307 (E_RNA) where: Base-Base interactions energy: -121.009 where: short stacking energy: -78.719 Base-Backbone interact. energy: 0.393 local terms energy: -97.406221 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -21.180 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: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -220.775573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.775573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.823051 (E_RNA) where: Base-Base interactions energy: -120.209 where: short stacking energy: -83.462 Base-Backbone interact. energy: -0.209 local terms energy: -100.404597 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -201.608934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.608934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.010889 (E_RNA) where: Base-Base interactions energy: -118.536 where: short stacking energy: -76.296 Base-Backbone interact. energy: -0.516 local terms energy: -82.958766 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -21.981 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -191.078931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.078931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.137270 (E_RNA) where: Base-Base interactions energy: -104.614 where: short stacking energy: -69.370 Base-Backbone interact. energy: 1.799 local terms energy: -88.322094 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -15.997 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -180.767393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.767393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.767393 (E_RNA) where: Base-Base interactions energy: -98.902 where: short stacking energy: -52.026 Base-Backbone interact. energy: 0.165 local terms energy: -82.030339 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -14.900 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: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -172.555801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.555801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.555801 (E_RNA) where: Base-Base interactions energy: -101.970 where: short stacking energy: -58.508 Base-Backbone interact. energy: 1.652 local terms energy: -72.237035 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -13.407 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: 268 Temperature: 1.250000 Total energy: -153.492311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.492311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.517265 (E_RNA) where: Base-Base interactions energy: -84.576 where: short stacking energy: -44.586 Base-Backbone interact. energy: 4.758 local terms energy: -73.699806 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -5.600 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -147.656256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.656256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.833038 (E_RNA) where: Base-Base interactions energy: -77.446 where: short stacking energy: -44.357 Base-Backbone interact. energy: -0.959 local terms energy: -69.427308 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -4.212 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -141.350244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.350244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.366448 (E_RNA) where: Base-Base interactions energy: -69.622 where: short stacking energy: -38.964 Base-Backbone interact. energy: -0.198 local terms energy: -71.546293 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -2.971 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -243.687034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.687034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.687034 (E_RNA) where: Base-Base interactions energy: -134.208 where: short stacking energy: -86.400 Base-Backbone interact. energy: 1.137 local terms energy: -110.615976 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -30.107 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: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -238.488648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.488648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.488648 (E_RNA) where: Base-Base interactions energy: -135.875 where: short stacking energy: -94.050 Base-Backbone interact. energy: -0.005 local terms energy: -102.608989 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -27.780 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: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -218.656898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.656898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.768027 (E_RNA) where: Base-Base interactions energy: -124.396 where: short stacking energy: -76.497 Base-Backbone interact. energy: -0.036 local terms energy: -94.336702 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -19.611 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -209.306204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.306204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.306204 (E_RNA) where: Base-Base interactions energy: -126.384 where: short stacking energy: -78.774 Base-Backbone interact. energy: -0.127 local terms energy: -82.795335 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -5.777 tors. eta vs tors. theta energy: -24.069 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: 269 Temperature: 1.100000 Total energy: -181.660477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.660477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.660477 (E_RNA) where: Base-Base interactions energy: -103.651 where: short stacking energy: -64.006 Base-Backbone interact. energy: 1.091 local terms energy: -79.101097 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -15.431 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -182.070605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.070605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.093786 (E_RNA) where: Base-Base interactions energy: -93.578 where: short stacking energy: -64.902 Base-Backbone interact. energy: -0.106 local terms energy: -88.409442 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -16.048 Dist. restrs. and SS energy: 0.023 (S_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: 269 Temperature: 1.200000 Total energy: -159.264828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.264828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.275168 (E_RNA) where: Base-Base interactions energy: -78.324 where: short stacking energy: -51.150 Base-Backbone interact. energy: 0.455 local terms energy: -81.405992 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -13.654 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -139.156650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.156650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.156650 (E_RNA) where: Base-Base interactions energy: -67.013 where: short stacking energy: -35.064 Base-Backbone interact. energy: -0.661 local terms energy: -71.482574 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -3.576 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: 269 Temperature: 1.300000 Total energy: -155.308463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.308463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.433038 (E_RNA) where: Base-Base interactions energy: -90.087 where: short stacking energy: -43.922 Base-Backbone interact. energy: -0.232 local terms energy: -65.114495 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -6.894 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -137.775600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.775600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.775600 (E_RNA) where: Base-Base interactions energy: -68.610 where: short stacking energy: -38.547 Base-Backbone interact. energy: -0.024 local terms energy: -69.141742 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -8.156 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -10.335 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: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -237.289444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.289444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.289444 (E_RNA) where: Base-Base interactions energy: -135.990 where: short stacking energy: -91.838 Base-Backbone interact. energy: 1.093 local terms energy: -102.392623 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -29.206 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: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -244.583360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.583360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.583360 (E_RNA) where: Base-Base interactions energy: -145.196 where: short stacking energy: -101.875 Base-Backbone interact. energy: 1.770 local terms energy: -101.157537 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -28.735 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: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -213.737446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.737446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.737446 (E_RNA) where: Base-Base interactions energy: -110.599 where: short stacking energy: -69.445 Base-Backbone interact. energy: -1.817 local terms energy: -101.321885 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -22.730 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: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -198.593892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.593892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.593892 (E_RNA) where: Base-Base interactions energy: -108.641 where: short stacking energy: -64.752 Base-Backbone interact. energy: 2.898 local terms energy: -92.850852 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -16.619 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: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -186.192268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.192268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.227761 (E_RNA) where: Base-Base interactions energy: -96.288 where: short stacking energy: -63.141 Base-Backbone interact. energy: -0.235 local terms energy: -89.705150 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -17.674 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -168.397279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.397279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.411432 (E_RNA) where: Base-Base interactions energy: -96.137 where: short stacking energy: -53.586 Base-Backbone interact. energy: 0.305 local terms energy: -72.579896 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -11.705 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -10.865 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -172.399215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.399215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.414476 (E_RNA) where: Base-Base interactions energy: -93.914 where: short stacking energy: -53.530 Base-Backbone interact. energy: -0.039 local terms energy: -78.461653 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -7.841 Dist. restrs. and SS energy: 0.015 (S_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: 270 Temperature: 1.250000 Total energy: -165.091470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.091470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.091470 (E_RNA) where: Base-Base interactions energy: -90.744 where: short stacking energy: -51.306 Base-Backbone interact. energy: -0.116 local terms energy: -74.231202 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -9.181 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: 270 Temperature: 1.300000 Total energy: -152.144343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.144343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.144343 (E_RNA) where: Base-Base interactions energy: -80.018 where: short stacking energy: -49.619 Base-Backbone interact. energy: -0.106 local terms energy: -72.020526 where: bonds (distance) C4'-P energy: -8.785 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -7.660 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: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -130.742036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.742036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.742036 (E_RNA) where: Base-Base interactions energy: -63.470 where: short stacking energy: -38.068 Base-Backbone interact. energy: -0.280 local terms energy: -66.992186 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -4.201 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: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -238.936029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.936029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.944972 (E_RNA) where: Base-Base interactions energy: -127.771 where: short stacking energy: -89.644 Base-Backbone interact. energy: -0.001 local terms energy: -111.172753 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -223.417078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.417078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.521243 (E_RNA) where: Base-Base interactions energy: -121.377 where: short stacking energy: -76.305 Base-Backbone interact. energy: -0.024 local terms energy: -102.120260 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -221.464112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.464112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.602662 (E_RNA) where: Base-Base interactions energy: -118.758 where: short stacking energy: -76.992 Base-Backbone interact. energy: -0.400 local terms energy: -102.445469 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -186.285945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.285945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.368275 (E_RNA) where: Base-Base interactions energy: -102.322 where: short stacking energy: -64.724 Base-Backbone interact. energy: -0.020 local terms energy: -84.026564 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -14.884 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -176.993153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.993153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.993153 (E_RNA) where: Base-Base interactions energy: -89.673 where: short stacking energy: -60.325 Base-Backbone interact. energy: -0.205 local terms energy: -87.114697 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -14.599 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: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -190.631347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.631347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.650419 (E_RNA) where: Base-Base interactions energy: -108.145 where: short stacking energy: -63.015 Base-Backbone interact. energy: -0.057 local terms energy: -82.448370 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -12.090 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -166.827971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.827971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.864246 (E_RNA) where: Base-Base interactions energy: -100.311 where: short stacking energy: -52.796 Base-Backbone interact. energy: -0.146 local terms energy: -66.407382 where: bonds (distance) C4'-P energy: -8.723 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -5.770 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -148.733778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.733778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.733778 (E_RNA) where: Base-Base interactions energy: -81.932 where: short stacking energy: -43.534 Base-Backbone interact. energy: 0.621 local terms energy: -67.422573 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -5.070 tors. eta vs tors. theta energy: -4.217 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -157.165609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.165609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.387901 (E_RNA) where: Base-Base interactions energy: -79.792 where: short stacking energy: -46.136 Base-Backbone interact. energy: -0.123 local terms energy: -77.472814 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -6.772 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -141.868617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.868617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.062053 (E_RNA) where: Base-Base interactions energy: -68.292 where: short stacking energy: -46.030 Base-Backbone interact. energy: -0.139 local terms energy: -73.631528 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -4.270 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -229.303147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.303147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.303147 (E_RNA) where: Base-Base interactions energy: -125.843 where: short stacking energy: -91.105 Base-Backbone interact. energy: -0.010 local terms energy: -103.450501 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -25.800 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: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -228.588149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.588149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.588149 (E_RNA) where: Base-Base interactions energy: -120.419 where: short stacking energy: -76.249 Base-Backbone interact. energy: -0.238 local terms energy: -107.931624 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -24.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -199.527159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.527159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.545373 (E_RNA) where: Base-Base interactions energy: -111.599 where: short stacking energy: -66.813 Base-Backbone interact. energy: -0.394 local terms energy: -87.552240 where: bonds (distance) C4'-P energy: -11.196 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -190.282865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.282865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.282865 (E_RNA) where: Base-Base interactions energy: -104.804 where: short stacking energy: -73.540 Base-Backbone interact. energy: -0.234 local terms energy: -85.244784 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -16.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -180.728787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.728787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.754956 (E_RNA) where: Base-Base interactions energy: -94.361 where: short stacking energy: -52.233 Base-Backbone interact. energy: -0.390 local terms energy: -86.003725 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -10.336 Dist. restrs. and SS energy: 0.026 (S_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: 272 Temperature: 1.150000 Total energy: -180.399793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.399793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.518931 (E_RNA) where: Base-Base interactions energy: -91.198 where: short stacking energy: -61.499 Base-Backbone interact. energy: -0.166 local terms energy: -89.155418 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -13.565 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -156.458165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.458165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.463098 (E_RNA) where: Base-Base interactions energy: -77.148 where: short stacking energy: -50.193 Base-Backbone interact. energy: -0.502 local terms energy: -78.812936 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -8.284 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -146.670442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.670442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.734206 (E_RNA) where: Base-Base interactions energy: -78.397 where: short stacking energy: -49.877 Base-Backbone interact. energy: -0.245 local terms energy: -68.092637 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -7.481 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -137.013623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.013623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.013623 (E_RNA) where: Base-Base interactions energy: -77.244 where: short stacking energy: -35.593 Base-Backbone interact. energy: -0.224 local terms energy: -59.545424 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -9.389 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -2.789 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: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -135.360559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.360559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.360559 (E_RNA) where: Base-Base interactions energy: -70.988 where: short stacking energy: -34.793 Base-Backbone interact. energy: 0.930 local terms energy: -65.302171 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -11.397 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -1.715 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: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -226.006177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.006177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.006177 (E_RNA) where: Base-Base interactions energy: -127.084 where: short stacking energy: -83.637 Base-Backbone interact. energy: -0.026 local terms energy: -98.895878 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -22.202 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: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -207.133301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.133301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.133301 (E_RNA) where: Base-Base interactions energy: -118.151 where: short stacking energy: -71.246 Base-Backbone interact. energy: -0.221 local terms energy: -88.762114 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -16.087 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: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -214.858089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.858089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.858089 (E_RNA) where: Base-Base interactions energy: -119.234 where: short stacking energy: -73.624 Base-Backbone interact. energy: -0.124 local terms energy: -95.500225 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -20.882 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: 273 Temperature: 1.050000 Total energy: -188.036941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.036941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.036941 (E_RNA) where: Base-Base interactions energy: -99.467 where: short stacking energy: -70.571 Base-Backbone interact. energy: -0.139 local terms energy: -88.431189 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -20.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -170.802513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.802513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.809874 (E_RNA) where: Base-Base interactions energy: -91.040 where: short stacking energy: -56.306 Base-Backbone interact. energy: -0.175 local terms energy: -79.594859 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -11.257 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -170.322956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.322956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.575104 (E_RNA) where: Base-Base interactions energy: -89.541 where: short stacking energy: -55.233 Base-Backbone interact. energy: -0.130 local terms energy: -80.903661 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -14.950 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -162.691264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.691264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.746237 (E_RNA) where: Base-Base interactions energy: -92.557 where: short stacking energy: -60.390 Base-Backbone interact. energy: 0.189 local terms energy: -70.378976 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -11.440 flat angles P-C4'-P energy: -3.188 tors. eta vs tors. theta energy: -14.263 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -164.021873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.021873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.072886 (E_RNA) where: Base-Base interactions energy: -87.507 where: short stacking energy: -53.017 Base-Backbone interact. energy: -0.242 local terms energy: -76.323944 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -11.601 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -152.644475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.644475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.671487 (E_RNA) where: Base-Base interactions energy: -86.863 where: short stacking energy: -45.191 Base-Backbone interact. energy: -0.153 local terms energy: -65.655253 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: 0.933 tors. eta vs tors. theta energy: -9.995 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -137.850804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.850804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.850804 (E_RNA) where: Base-Base interactions energy: -66.330 where: short stacking energy: -33.468 Base-Backbone interact. energy: -0.277 local terms energy: -71.243706 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -1.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -225.216170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.216170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.259769 (E_RNA) where: Base-Base interactions energy: -127.129 where: short stacking energy: -84.439 Base-Backbone interact. energy: -0.059 local terms energy: -98.071659 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -23.911 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -205.669514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.669514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.673860 (E_RNA) where: Base-Base interactions energy: -114.820 where: short stacking energy: -67.789 Base-Backbone interact. energy: 0.768 local terms energy: -91.622112 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -18.867 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -212.382850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.382850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.415389 (E_RNA) where: Base-Base interactions energy: -113.555 where: short stacking energy: -77.541 Base-Backbone interact. energy: -0.189 local terms energy: -98.671157 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -192.449933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.449933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.529366 (E_RNA) where: Base-Base interactions energy: -106.891 where: short stacking energy: -66.442 Base-Backbone interact. energy: -1.286 local terms energy: -84.351641 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -17.340 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -173.335248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.335248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.370828 (E_RNA) where: Base-Base interactions energy: -93.847 where: short stacking energy: -66.007 Base-Backbone interact. energy: -0.088 local terms energy: -79.435522 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -14.965 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -170.275631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.275631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.275631 (E_RNA) where: Base-Base interactions energy: -90.818 where: short stacking energy: -63.507 Base-Backbone interact. energy: -0.291 local terms energy: -79.166773 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -9.053 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -171.468124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.468124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.618782 (E_RNA) where: Base-Base interactions energy: -86.769 where: short stacking energy: -63.853 Base-Backbone interact. energy: -0.252 local terms energy: -84.596982 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -13.711 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -169.696425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.696425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.696425 (E_RNA) where: Base-Base interactions energy: -86.187 where: short stacking energy: -53.310 Base-Backbone interact. energy: 1.046 local terms energy: -84.554594 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -12.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -140.503685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.503685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.775933 (E_RNA) where: Base-Base interactions energy: -70.450 where: short stacking energy: -39.779 Base-Backbone interact. energy: -0.265 local terms energy: -70.060906 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -6.696 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -140.335400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.335400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.428234 (E_RNA) where: Base-Base interactions energy: -75.462 where: short stacking energy: -45.034 Base-Backbone interact. energy: 0.343 local terms energy: -65.309145 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -0.478 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -226.072850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.072850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.175577 (E_RNA) where: Base-Base interactions energy: -118.263 where: short stacking energy: -78.634 Base-Backbone interact. energy: 0.143 local terms energy: -108.055794 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -21.009 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -219.744108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.744108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.782848 (E_RNA) where: Base-Base interactions energy: -130.509 where: short stacking energy: -82.464 Base-Backbone interact. energy: -0.036 local terms energy: -89.237849 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -4.320 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -212.520303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.520303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.536315 (E_RNA) where: Base-Base interactions energy: -117.058 where: short stacking energy: -70.773 Base-Backbone interact. energy: -0.021 local terms energy: -95.457354 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -20.149 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -188.735584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.735584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.750354 (E_RNA) where: Base-Base interactions energy: -98.170 where: short stacking energy: -64.285 Base-Backbone interact. energy: -0.281 local terms energy: -90.298929 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -18.038 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -179.128429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.128429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.200479 (E_RNA) where: Base-Base interactions energy: -91.270 where: short stacking energy: -68.560 Base-Backbone interact. energy: -0.117 local terms energy: -87.813613 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -17.541 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -151.598237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.598237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.649514 (E_RNA) where: Base-Base interactions energy: -77.404 where: short stacking energy: -41.320 Base-Backbone interact. energy: -0.387 local terms energy: -73.858486 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: 0.720 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -149.158177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.158177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.158177 (E_RNA) where: Base-Base interactions energy: -71.912 where: short stacking energy: -42.564 Base-Backbone interact. energy: -0.306 local terms energy: -76.940708 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -8.025 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -145.835788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.835788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.913547 (E_RNA) where: Base-Base interactions energy: -74.171 where: short stacking energy: -50.466 Base-Backbone interact. energy: 2.086 local terms energy: -73.828154 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -8.975 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -139.860180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.860180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.879595 (E_RNA) where: Base-Base interactions energy: -62.764 where: short stacking energy: -36.735 Base-Backbone interact. energy: -0.144 local terms energy: -76.971216 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -6.285 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -138.481770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.481770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.513072 (E_RNA) where: Base-Base interactions energy: -75.144 where: short stacking energy: -42.707 Base-Backbone interact. energy: -0.324 local terms energy: -63.045140 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -3.831 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -233.859823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.859823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.895502 (E_RNA) where: Base-Base interactions energy: -135.385 where: short stacking energy: -83.581 Base-Backbone interact. energy: 1.421 local terms energy: -99.931693 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -22.985 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -226.294572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.294572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.315277 (E_RNA) where: Base-Base interactions energy: -129.431 where: short stacking energy: -85.140 Base-Backbone interact. energy: -0.129 local terms energy: -96.755652 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -235.368393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.368393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.368393 (E_RNA) where: Base-Base interactions energy: -129.862 where: short stacking energy: -86.889 Base-Backbone interact. energy: -0.029 local terms energy: -105.476594 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -28.897 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: 276 Temperature: 1.050000 Total energy: -187.274325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.274325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.360541 (E_RNA) where: Base-Base interactions energy: -102.054 where: short stacking energy: -60.888 Base-Backbone interact. energy: -0.237 local terms energy: -85.070328 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -14.322 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -190.340804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.340804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.340804 (E_RNA) where: Base-Base interactions energy: -94.326 where: short stacking energy: -51.233 Base-Backbone interact. energy: -0.078 local terms energy: -95.936891 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -17.069 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: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -159.088115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.088115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.088115 (E_RNA) where: Base-Base interactions energy: -78.761 where: short stacking energy: -54.813 Base-Backbone interact. energy: -0.150 local terms energy: -80.176622 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -10.611 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: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -142.857121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.857121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.241477 (E_RNA) where: Base-Base interactions energy: -74.324 where: short stacking energy: -40.167 Base-Backbone interact. energy: 0.450 local terms energy: -69.367571 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -13.203 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -8.341 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -148.066019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.066019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.074497 (E_RNA) where: Base-Base interactions energy: -76.645 where: short stacking energy: -42.209 Base-Backbone interact. energy: -0.213 local terms energy: -71.216402 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -5.457 tors. eta vs tors. theta energy: -4.098 Dist. restrs. and SS energy: 0.008 (S_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: 276 Temperature: 1.300000 Total energy: -143.677403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.677403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.693231 (E_RNA) where: Base-Base interactions energy: -79.839 where: short stacking energy: -50.220 Base-Backbone interact. energy: 0.205 local terms energy: -64.059498 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -9.156 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -133.664416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.664416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.695520 (E_RNA) where: Base-Base interactions energy: -67.970 where: short stacking energy: -37.489 Base-Backbone interact. energy: -0.182 local terms energy: -65.543381 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -4.247 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -232.833944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.833944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.869623 (E_RNA) where: Base-Base interactions energy: -132.363 where: short stacking energy: -79.605 Base-Backbone interact. energy: 0.518 local terms energy: -101.025344 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -21.816 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -222.381367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.381367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.425813 (E_RNA) where: Base-Base interactions energy: -120.472 where: short stacking energy: -75.177 Base-Backbone interact. energy: -0.174 local terms energy: -101.779892 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -19.876 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -211.241708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.241708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.241708 (E_RNA) where: Base-Base interactions energy: -129.136 where: short stacking energy: -81.205 Base-Backbone interact. energy: -0.046 local terms energy: -82.060311 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -19.996 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: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -199.006014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.006014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.006014 (E_RNA) where: Base-Base interactions energy: -109.944 where: short stacking energy: -73.181 Base-Backbone interact. energy: -0.150 local terms energy: -88.912116 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -17.010 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: 277 Temperature: 1.100000 Total energy: -191.685341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.685341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.037261 (E_RNA) where: Base-Base interactions energy: -106.255 where: short stacking energy: -59.942 Base-Backbone interact. energy: -0.256 local terms energy: -85.525648 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -16.760 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -169.576705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.576705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.611258 (E_RNA) where: Base-Base interactions energy: -86.894 where: short stacking energy: -53.762 Base-Backbone interact. energy: -0.348 local terms energy: -82.369299 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -10.970 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -148.422721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.422721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.422821 (E_RNA) where: Base-Base interactions energy: -76.633 where: short stacking energy: -46.957 Base-Backbone interact. energy: -0.396 local terms energy: -71.393354 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -8.225 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: 277 Temperature: 1.250000 Total energy: -148.672346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.672346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.837948 (E_RNA) where: Base-Base interactions energy: -72.921 where: short stacking energy: -50.845 Base-Backbone interact. energy: -0.153 local terms energy: -75.763928 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -8.401 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -160.210683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.210683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.499897 (E_RNA) where: Base-Base interactions energy: -95.465 where: short stacking energy: -51.485 Base-Backbone interact. energy: 1.624 local terms energy: -66.658508 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -11.630 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -8.819 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -135.083427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.083427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.214209 (E_RNA) where: Base-Base interactions energy: -69.039 where: short stacking energy: -40.065 Base-Backbone interact. energy: -0.153 local terms energy: -66.022774 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -0.566 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -236.751821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.751821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.754019 (E_RNA) where: Base-Base interactions energy: -131.661 where: short stacking energy: -86.237 Base-Backbone interact. energy: -0.230 local terms energy: -104.862797 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -224.919168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.919168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.923855 (E_RNA) where: Base-Base interactions energy: -127.239 where: short stacking energy: -83.321 Base-Backbone interact. energy: -0.021 local terms energy: -97.664214 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -202.450838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.450838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.482877 (E_RNA) where: Base-Base interactions energy: -113.626 where: short stacking energy: -67.176 Base-Backbone interact. energy: -0.233 local terms energy: -88.623530 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -17.578 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -215.132758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.132758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.198167 (E_RNA) where: Base-Base interactions energy: -123.399 where: short stacking energy: -74.360 Base-Backbone interact. energy: -0.071 local terms energy: -91.727721 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -161.627048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.627048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.627048 (E_RNA) where: Base-Base interactions energy: -88.397 where: short stacking energy: -59.712 Base-Backbone interact. energy: 0.348 local terms energy: -73.577405 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -10.559 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: 278 Temperature: 1.150000 Total energy: -169.766589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.766589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.828751 (E_RNA) where: Base-Base interactions energy: -94.870 where: short stacking energy: -55.475 Base-Backbone interact. energy: 0.116 local terms energy: -75.075278 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -11.380 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -159.611332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.611332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.611332 (E_RNA) where: Base-Base interactions energy: -82.152 where: short stacking energy: -51.748 Base-Backbone interact. energy: -0.153 local terms energy: -77.306294 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -10.092 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: 278 Temperature: 1.250000 Total energy: -158.301353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.301353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.301353 (E_RNA) where: Base-Base interactions energy: -82.526 where: short stacking energy: -46.798 Base-Backbone interact. energy: -0.849 local terms energy: -74.926541 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -8.715 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -9.511 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: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -148.013557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.013557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.223261 (E_RNA) where: Base-Base interactions energy: -69.669 where: short stacking energy: -45.847 Base-Backbone interact. energy: -0.190 local terms energy: -78.364268 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -145.397806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.397806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.429226 (E_RNA) where: Base-Base interactions energy: -83.312 where: short stacking energy: -40.293 Base-Backbone interact. energy: -0.386 local terms energy: -61.731983 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -6.071 tors. eta vs tors. theta energy: -4.047 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -232.697125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.697125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.722471 (E_RNA) where: Base-Base interactions energy: -133.881 where: short stacking energy: -93.501 Base-Backbone interact. energy: -0.068 local terms energy: -98.773792 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -25.261 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -209.727554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.727554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.827336 (E_RNA) where: Base-Base interactions energy: -116.429 where: short stacking energy: -72.840 Base-Backbone interact. energy: -0.196 local terms energy: -93.202298 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -16.449 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -200.180158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.180158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.205631 (E_RNA) where: Base-Base interactions energy: -115.462 where: short stacking energy: -72.540 Base-Backbone interact. energy: 0.853 local terms energy: -85.596982 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -17.524 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -207.858782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.858782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.888904 (E_RNA) where: Base-Base interactions energy: -118.985 where: short stacking energy: -82.486 Base-Backbone interact. energy: -0.093 local terms energy: -88.811358 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -24.453 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -166.830936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.830936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.854211 (E_RNA) where: Base-Base interactions energy: -87.454 where: short stacking energy: -56.624 Base-Backbone interact. energy: -0.162 local terms energy: -79.238098 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -12.142 Dist. restrs. and SS energy: 0.023 (S_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: 279 Temperature: 1.150000 Total energy: -172.391541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.391541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.514915 (E_RNA) where: Base-Base interactions energy: -91.805 where: short stacking energy: -55.547 Base-Backbone interact. energy: 0.328 local terms energy: -81.037804 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -9.797 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -150.492758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.492758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.681455 (E_RNA) where: Base-Base interactions energy: -78.406 where: short stacking energy: -52.848 Base-Backbone interact. energy: -0.236 local terms energy: -72.039972 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -12.537 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -148.560699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.560699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.670633 (E_RNA) where: Base-Base interactions energy: -79.894 where: short stacking energy: -46.129 Base-Backbone interact. energy: 0.627 local terms energy: -69.403454 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -4.731 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -149.450478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.450478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.525369 (E_RNA) where: Base-Base interactions energy: -73.785 where: short stacking energy: -47.767 Base-Backbone interact. energy: 1.770 local terms energy: -77.510540 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -9.628 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -154.145396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.145396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.154959 (E_RNA) where: Base-Base interactions energy: -86.977 where: short stacking energy: -46.810 Base-Backbone interact. energy: -0.771 local terms energy: -66.406824 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -8.196 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -220.797506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.797506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.878134 (E_RNA) where: Base-Base interactions energy: -117.362 where: short stacking energy: -76.399 Base-Backbone interact. energy: -0.028 local terms energy: -103.488362 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -22.625 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -235.951808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.951808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.992249 (E_RNA) where: Base-Base interactions energy: -134.930 where: short stacking energy: -89.148 Base-Backbone interact. energy: -0.140 local terms energy: -100.922505 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -23.700 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -209.980147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.980147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.992541 (E_RNA) where: Base-Base interactions energy: -117.299 where: short stacking energy: -67.743 Base-Backbone interact. energy: -0.253 local terms energy: -92.440680 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -20.427 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -203.812128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.812128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.900986 (E_RNA) where: Base-Base interactions energy: -114.199 where: short stacking energy: -72.786 Base-Backbone interact. energy: -0.166 local terms energy: -89.536302 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -183.201240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.201240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.211636 (E_RNA) where: Base-Base interactions energy: -103.213 where: short stacking energy: -65.955 Base-Backbone interact. energy: -0.641 local terms energy: -79.357986 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -12.132 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -166.049725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.049725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.049725 (E_RNA) where: Base-Base interactions energy: -88.770 where: short stacking energy: -55.504 Base-Backbone interact. energy: 1.272 local terms energy: -78.551405 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -15.739 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: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -148.825895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.825895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.880197 (E_RNA) where: Base-Base interactions energy: -77.140 where: short stacking energy: -43.569 Base-Backbone interact. energy: -0.595 local terms energy: -71.145470 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -4.296 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -147.758013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.758013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.868065 (E_RNA) where: Base-Base interactions energy: -72.323 where: short stacking energy: -46.164 Base-Backbone interact. energy: -0.163 local terms energy: -75.382522 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -5.147 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -159.331052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.331052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.600848 (E_RNA) where: Base-Base interactions energy: -87.042 where: short stacking energy: -58.678 Base-Backbone interact. energy: -0.311 local terms energy: -72.247306 where: bonds (distance) C4'-P energy: -10.597 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -10.100 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -136.450535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.450535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.466360 (E_RNA) where: Base-Base interactions energy: -67.046 where: short stacking energy: -42.208 Base-Backbone interact. energy: 0.291 local terms energy: -69.711436 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -6.895 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -231.634440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.634440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.634440 (E_RNA) where: Base-Base interactions energy: -129.051 where: short stacking energy: -87.311 Base-Backbone interact. energy: -0.015 local terms energy: -102.568530 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -23.698 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: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -223.402569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.402569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.402569 (E_RNA) where: Base-Base interactions energy: -117.188 where: short stacking energy: -82.140 Base-Backbone interact. energy: -0.255 local terms energy: -105.959600 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -218.688944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.688944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.705295 (E_RNA) where: Base-Base interactions energy: -124.332 where: short stacking energy: -81.199 Base-Backbone interact. energy: -0.011 local terms energy: -94.362754 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -185.936056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.936056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.952178 (E_RNA) where: Base-Base interactions energy: -101.279 where: short stacking energy: -64.317 Base-Backbone interact. energy: -0.263 local terms energy: -84.410494 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -17.128 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -162.151587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.151587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.195679 (E_RNA) where: Base-Base interactions energy: -88.958 where: short stacking energy: -59.499 Base-Backbone interact. energy: 0.667 local terms energy: -73.905139 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -7.100 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -185.391392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.391392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.501277 (E_RNA) where: Base-Base interactions energy: -106.359 where: short stacking energy: -63.864 Base-Backbone interact. energy: -0.062 local terms energy: -79.079872 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -14.791 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -153.415606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.415606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.468191 (E_RNA) where: Base-Base interactions energy: -80.942 where: short stacking energy: -47.783 Base-Backbone interact. energy: -0.503 local terms energy: -72.023760 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 0.053 (S_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: 281 Temperature: 1.250000 Total energy: -153.724214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.724214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.212092 (E_RNA) where: Base-Base interactions energy: -75.146 where: short stacking energy: -46.444 Base-Backbone interact. energy: -0.100 local terms energy: -78.966681 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -13.053 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -149.699883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.699883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.721640 (E_RNA) where: Base-Base interactions energy: -79.078 where: short stacking energy: -48.362 Base-Backbone interact. energy: -0.384 local terms energy: -70.259145 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -6.421 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -130.321531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.321531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.630514 (E_RNA) where: Base-Base interactions energy: -59.236 where: short stacking energy: -36.853 Base-Backbone interact. energy: -0.162 local terms energy: -72.232634 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -11.002 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -231.568102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.568102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.594656 (E_RNA) where: Base-Base interactions energy: -128.514 where: short stacking energy: -91.743 Base-Backbone interact. energy: 1.373 local terms energy: -104.453653 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -232.090094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.090094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.354709 (E_RNA) where: Base-Base interactions energy: -139.963 where: short stacking energy: -91.955 Base-Backbone interact. energy: -0.055 local terms energy: -92.336680 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -22.494 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -203.457135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.457135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.460230 (E_RNA) where: Base-Base interactions energy: -105.165 where: short stacking energy: -65.435 Base-Backbone interact. energy: -0.106 local terms energy: -98.189141 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -17.095 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -197.893196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.893196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.921046 (E_RNA) where: Base-Base interactions energy: -109.294 where: short stacking energy: -70.320 Base-Backbone interact. energy: -0.450 local terms energy: -88.177107 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -17.877 Dist. restrs. and SS energy: 0.028 (S_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: -182.015435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.015435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.047167 (E_RNA) where: Base-Base interactions energy: -92.984 where: short stacking energy: -64.298 Base-Backbone interact. energy: -0.020 local terms energy: -89.043020 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -14.899 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -175.662814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.662814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.707139 (E_RNA) where: Base-Base interactions energy: -93.208 where: short stacking energy: -55.965 Base-Backbone interact. energy: 0.151 local terms energy: -82.650522 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -11.267 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -159.324142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.324142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.324142 (E_RNA) where: Base-Base interactions energy: -81.899 where: short stacking energy: -52.512 Base-Backbone interact. energy: -0.411 local terms energy: -77.014036 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -10.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -146.146090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.146090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.177048 (E_RNA) where: Base-Base interactions energy: -71.305 where: short stacking energy: -38.868 Base-Backbone interact. energy: -0.407 local terms energy: -74.464987 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -7.192 Dist. restrs. and SS energy: 0.031 (S_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: 282 Temperature: 1.300000 Total energy: -136.758402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.758402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.789505 (E_RNA) where: Base-Base interactions energy: -64.225 where: short stacking energy: -39.093 Base-Backbone interact. energy: 0.335 local terms energy: -72.899130 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -130.158459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.158459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.158459 (E_RNA) where: Base-Base interactions energy: -65.271 where: short stacking energy: -38.020 Base-Backbone interact. energy: -0.496 local terms energy: -64.391438 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -3.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -232.966813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.966813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.978317 (E_RNA) where: Base-Base interactions energy: -133.326 where: short stacking energy: -90.996 Base-Backbone interact. energy: -0.176 local terms energy: -99.476500 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -23.978 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -220.213139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.213139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.334451 (E_RNA) where: Base-Base interactions energy: -125.523 where: short stacking energy: -83.396 Base-Backbone interact. energy: -0.174 local terms energy: -94.637305 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -23.264 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -214.105462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.105462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.178700 (E_RNA) where: Base-Base interactions energy: -113.398 where: short stacking energy: -72.336 Base-Backbone interact. energy: -0.162 local terms energy: -100.618172 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -17.972 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -205.634885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.634885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.729247 (E_RNA) where: Base-Base interactions energy: -109.894 where: short stacking energy: -73.688 Base-Backbone interact. energy: -0.018 local terms energy: -95.817279 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -18.774 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -181.246171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.246171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.254480 (E_RNA) where: Base-Base interactions energy: -103.743 where: short stacking energy: -69.886 Base-Backbone interact. energy: 0.302 local terms energy: -77.813180 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -14.607 Dist. restrs. and SS energy: 0.008 (S_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: 283 Temperature: 1.150000 Total energy: -172.714913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.714913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.714913 (E_RNA) where: Base-Base interactions energy: -92.039 where: short stacking energy: -62.924 Base-Backbone interact. energy: -0.591 local terms energy: -80.084803 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -10.166 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: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -165.594777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.594777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.594777 (E_RNA) where: Base-Base interactions energy: -96.018 where: short stacking energy: -52.898 Base-Backbone interact. energy: 1.686 local terms energy: -71.262756 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -6.481 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: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -143.250535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.250535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.294197 (E_RNA) where: Base-Base interactions energy: -66.506 where: short stacking energy: -41.186 Base-Backbone interact. energy: -0.231 local terms energy: -76.556743 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -2.759 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -154.265461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.265461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.265461 (E_RNA) where: Base-Base interactions energy: -82.472 where: short stacking energy: -51.991 Base-Backbone interact. energy: 0.785 local terms energy: -72.577595 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -8.386 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: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -127.279675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.279675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.279675 (E_RNA) where: Base-Base interactions energy: -59.709 where: short stacking energy: -34.029 Base-Backbone interact. energy: 0.303 local terms energy: -67.873197 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -2.627 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: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -228.880863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.880863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.050569 (E_RNA) where: Base-Base interactions energy: -128.387 where: short stacking energy: -81.164 Base-Backbone interact. energy: -0.069 local terms energy: -100.594567 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -233.559821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.559821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.559821 (E_RNA) where: Base-Base interactions energy: -131.973 where: short stacking energy: -90.644 Base-Backbone interact. energy: -0.008 local terms energy: -101.578787 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -23.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -216.348165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.348165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.363636 (E_RNA) where: Base-Base interactions energy: -120.220 where: short stacking energy: -78.939 Base-Backbone interact. energy: -0.070 local terms energy: -96.073313 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -21.897 Dist. restrs. and SS energy: 0.015 (S_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: 284 Temperature: 1.050000 Total energy: -208.395340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.395340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.395340 (E_RNA) where: Base-Base interactions energy: -123.603 where: short stacking energy: -80.766 Base-Backbone interact. energy: -0.031 local terms energy: -84.761279 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -18.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -166.436751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.436751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.436751 (E_RNA) where: Base-Base interactions energy: -82.444 where: short stacking energy: -50.178 Base-Backbone interact. energy: 0.078 local terms energy: -84.070015 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -8.365 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: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -157.324200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.324200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.346152 (E_RNA) where: Base-Base interactions energy: -79.635 where: short stacking energy: -46.726 Base-Backbone interact. energy: -0.464 local terms energy: -77.247558 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -5.635 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -165.028620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.028620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.032843 (E_RNA) where: Base-Base interactions energy: -78.804 where: short stacking energy: -51.910 Base-Backbone interact. energy: 1.112 local terms energy: -87.340408 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -10.158 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -147.089792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.089792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.089792 (E_RNA) where: Base-Base interactions energy: -79.495 where: short stacking energy: -50.400 Base-Backbone interact. energy: -0.177 local terms energy: -67.417894 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -8.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -150.229153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.229153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.278894 (E_RNA) where: Base-Base interactions energy: -86.062 where: short stacking energy: -45.307 Base-Backbone interact. energy: -0.128 local terms energy: -64.088794 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -9.955 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -6.659 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -136.034251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.034251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.034251 (E_RNA) where: Base-Base interactions energy: -63.879 where: short stacking energy: -36.075 Base-Backbone interact. energy: -0.106 local terms energy: -72.049403 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -6.658 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: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -228.563342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.563342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.563342 (E_RNA) where: Base-Base interactions energy: -125.910 where: short stacking energy: -77.273 Base-Backbone interact. energy: 2.267 local terms energy: -104.919709 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -20.182 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: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -226.728057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.728057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.770204 (E_RNA) where: Base-Base interactions energy: -124.088 where: short stacking energy: -81.286 Base-Backbone interact. energy: -0.053 local terms energy: -102.629578 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -20.166 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -196.492210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.492210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.492210 (E_RNA) where: Base-Base interactions energy: -96.399 where: short stacking energy: -68.245 Base-Backbone interact. energy: -0.075 local terms energy: -100.017725 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -195.463752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.463752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.476769 (E_RNA) where: Base-Base interactions energy: -106.445 where: short stacking energy: -66.805 Base-Backbone interact. energy: -0.088 local terms energy: -88.943871 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -16.387 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -186.392902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.392902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.640968 (E_RNA) where: Base-Base interactions energy: -102.191 where: short stacking energy: -62.407 Base-Backbone interact. energy: -0.206 local terms energy: -84.244237 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -16.079 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -177.217902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.217902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.217902 (E_RNA) where: Base-Base interactions energy: -95.625 where: short stacking energy: -60.097 Base-Backbone interact. energy: -0.914 local terms energy: -80.678822 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -7.750 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: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -165.738278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.738278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.738278 (E_RNA) where: Base-Base interactions energy: -90.361 where: short stacking energy: -57.326 Base-Backbone interact. energy: -0.390 local terms energy: -74.986852 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -5.108 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: 285 Temperature: 1.250000 Total energy: -161.760479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.760479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.760796 (E_RNA) where: Base-Base interactions energy: -89.333 where: short stacking energy: -55.656 Base-Backbone interact. energy: 0.530 local terms energy: -72.957994 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -10.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -145.354628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.354628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.440760 (E_RNA) where: Base-Base interactions energy: -78.524 where: short stacking energy: -47.239 Base-Backbone interact. energy: 1.055 local terms energy: -67.972452 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -11.757 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -6.820 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -153.700279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.700279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.729791 (E_RNA) where: Base-Base interactions energy: -80.912 where: short stacking energy: -54.518 Base-Backbone interact. energy: 0.768 local terms energy: -73.585454 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -4.861 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -212.159714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.159714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.159714 (E_RNA) where: Base-Base interactions energy: -108.454 where: short stacking energy: -70.684 Base-Backbone interact. energy: -0.114 local terms energy: -103.591706 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -18.570 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: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -229.494643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.494643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.495824 (E_RNA) where: Base-Base interactions energy: -128.669 where: short stacking energy: -83.512 Base-Backbone interact. energy: -0.114 local terms energy: -100.712770 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -200.526195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.526195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.542499 (E_RNA) where: Base-Base interactions energy: -109.272 where: short stacking energy: -82.025 Base-Backbone interact. energy: -0.015 local terms energy: -91.255150 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -21.082 Dist. restrs. and SS energy: 0.016 (S_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: 286 Temperature: 1.050000 Total energy: -174.661632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.661632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.745123 (E_RNA) where: Base-Base interactions energy: -90.737 where: short stacking energy: -60.548 Base-Backbone interact. energy: -0.026 local terms energy: -83.982279 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -13.450 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -177.059815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.059815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.106163 (E_RNA) where: Base-Base interactions energy: -97.941 where: short stacking energy: -57.026 Base-Backbone interact. energy: -0.207 local terms energy: -78.958186 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -11.907 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -167.620784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.620784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.625384 (E_RNA) where: Base-Base interactions energy: -88.051 where: short stacking energy: -56.254 Base-Backbone interact. energy: -0.019 local terms energy: -79.555495 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -10.830 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -153.540503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.540503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.589103 (E_RNA) where: Base-Base interactions energy: -74.920 where: short stacking energy: -42.527 Base-Backbone interact. energy: -0.211 local terms energy: -78.458393 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -11.444 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -170.435101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.435101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.498470 (E_RNA) where: Base-Base interactions energy: -91.132 where: short stacking energy: -45.120 Base-Backbone interact. energy: -0.194 local terms energy: -79.171830 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -13.076 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -149.929099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.929099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.100015 (E_RNA) where: Base-Base interactions energy: -74.611 where: short stacking energy: -34.076 Base-Backbone interact. energy: 1.416 local terms energy: -76.904491 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -3.149 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -139.871135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.871135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.871135 (E_RNA) where: Base-Base interactions energy: -75.577 where: short stacking energy: -42.563 Base-Backbone interact. energy: 0.233 local terms energy: -64.527712 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -9.143 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -1.244 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: 287 Temperature: 0.900000 Total energy: -235.378995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.378995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.401931 (E_RNA) where: Base-Base interactions energy: -137.390 where: short stacking energy: -79.302 Base-Backbone interact. energy: -0.037 local terms energy: -97.974690 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -18.499 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -232.777618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.777618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.816588 (E_RNA) where: Base-Base interactions energy: -129.034 where: short stacking energy: -90.083 Base-Backbone interact. energy: 0.282 local terms energy: -104.064169 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -22.559 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -197.355505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.355505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.355505 (E_RNA) where: Base-Base interactions energy: -115.058 where: short stacking energy: -69.224 Base-Backbone interact. energy: -0.124 local terms energy: -82.172699 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -13.171 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: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -194.478580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.478580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.478580 (E_RNA) where: Base-Base interactions energy: -104.317 where: short stacking energy: -74.949 Base-Backbone interact. energy: -0.088 local terms energy: -90.073533 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -19.982 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: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -179.937294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.937294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.948444 (E_RNA) where: Base-Base interactions energy: -97.839 where: short stacking energy: -51.827 Base-Backbone interact. energy: -0.225 local terms energy: -81.884329 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -11.497 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -12.888 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -157.788699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.788699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.894921 (E_RNA) where: Base-Base interactions energy: -84.251 where: short stacking energy: -45.114 Base-Backbone interact. energy: -0.185 local terms energy: -73.458845 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -8.431 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -161.358533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.358533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.374181 (E_RNA) where: Base-Base interactions energy: -85.376 where: short stacking energy: -52.951 Base-Backbone interact. energy: 0.341 local terms energy: -76.338727 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -11.870 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -161.455417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.455417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.455417 (E_RNA) where: Base-Base interactions energy: -88.081 where: short stacking energy: -53.014 Base-Backbone interact. energy: 1.843 local terms energy: -75.217914 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -6.336 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -141.533276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.533276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.556875 (E_RNA) where: Base-Base interactions energy: -74.762 where: short stacking energy: -46.190 Base-Backbone interact. energy: 2.281 local terms energy: -69.076092 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -7.546 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -142.349765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.349765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.482505 (E_RNA) where: Base-Base interactions energy: -78.867 where: short stacking energy: -46.961 Base-Backbone interact. energy: -0.171 local terms energy: -63.443831 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -2.951 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -214.532335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.532335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.532335 (E_RNA) where: Base-Base interactions energy: -120.574 where: short stacking energy: -72.370 Base-Backbone interact. energy: -0.535 local terms energy: -93.423033 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -16.822 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: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -223.174173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.174173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.403199 (E_RNA) where: Base-Base interactions energy: -122.967 where: short stacking energy: -81.543 Base-Backbone interact. energy: -0.095 local terms energy: -100.340713 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -20.655 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -220.808092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.808092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.808092 (E_RNA) where: Base-Base interactions energy: -117.407 where: short stacking energy: -77.796 Base-Backbone interact. energy: -0.061 local terms energy: -103.339980 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -24.179 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: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -191.339791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.339791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.339791 (E_RNA) where: Base-Base interactions energy: -101.366 where: short stacking energy: -71.082 Base-Backbone interact. energy: -0.299 local terms energy: -89.674880 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -19.863 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: 288 Temperature: 1.100000 Total energy: -194.660465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.660465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.660465 (E_RNA) where: Base-Base interactions energy: -113.522 where: short stacking energy: -65.569 Base-Backbone interact. energy: -0.403 local terms energy: -80.735682 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -162.976845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.976845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.976845 (E_RNA) where: Base-Base interactions energy: -83.931 where: short stacking energy: -52.944 Base-Backbone interact. energy: -0.739 local terms energy: -78.306641 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -6.793 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: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -160.548328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.548328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.577934 (E_RNA) where: Base-Base interactions energy: -82.396 where: short stacking energy: -35.671 Base-Backbone interact. energy: -0.211 local terms energy: -77.971162 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -9.758 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -153.739131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.739131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.745161 (E_RNA) where: Base-Base interactions energy: -80.005 where: short stacking energy: -48.577 Base-Backbone interact. energy: 0.704 local terms energy: -74.444120 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -5.196 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -149.545070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.545070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.545070 (E_RNA) where: Base-Base interactions energy: -75.639 where: short stacking energy: -48.330 Base-Backbone interact. energy: -0.062 local terms energy: -73.843670 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -4.377 tors. eta vs tors. theta energy: -9.356 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: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -138.860519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.860519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.860519 (E_RNA) where: Base-Base interactions energy: -64.141 where: short stacking energy: -36.199 Base-Backbone interact. energy: -0.084 local terms energy: -74.635939 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -6.695 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: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -215.566026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.566026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.710943 (E_RNA) where: Base-Base interactions energy: -118.288 where: short stacking energy: -70.083 Base-Backbone interact. energy: -0.272 local terms energy: -97.150314 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -17.523 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -221.138145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.138145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.150565 (E_RNA) where: Base-Base interactions energy: -126.608 where: short stacking energy: -84.004 Base-Backbone interact. energy: -0.024 local terms energy: -94.518544 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -22.106 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -201.485460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.485460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.785438 (E_RNA) where: Base-Base interactions energy: -111.048 where: short stacking energy: -62.898 Base-Backbone interact. energy: -0.033 local terms energy: -90.704509 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -13.794 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -204.956177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.956177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.956177 (E_RNA) where: Base-Base interactions energy: -118.185 where: short stacking energy: -80.432 Base-Backbone interact. energy: 2.474 local terms energy: -89.245924 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -21.473 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: 289 Temperature: 1.100000 Total energy: -179.358342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.358342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.452264 (E_RNA) where: Base-Base interactions energy: -94.164 where: short stacking energy: -60.515 Base-Backbone interact. energy: -0.238 local terms energy: -85.050408 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -16.864 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -185.110374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.110374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.118677 (E_RNA) where: Base-Base interactions energy: -98.516 where: short stacking energy: -58.850 Base-Backbone interact. energy: -0.252 local terms energy: -86.350853 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -13.851 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -177.109670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.109670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.241202 (E_RNA) where: Base-Base interactions energy: -91.851 where: short stacking energy: -66.228 Base-Backbone interact. energy: -0.003 local terms energy: -85.387419 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -14.736 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -165.385406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.385406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.489743 (E_RNA) where: Base-Base interactions energy: -79.556 where: short stacking energy: -55.893 Base-Backbone interact. energy: -0.690 local terms energy: -85.244049 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -11.588 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -146.657665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.657665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.791113 (E_RNA) where: Base-Base interactions energy: -69.977 where: short stacking energy: -35.718 Base-Backbone interact. energy: -0.663 local terms energy: -76.151435 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -6.106 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -140.079835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.079835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.099509 (E_RNA) where: Base-Base interactions energy: -77.052 where: short stacking energy: -47.377 Base-Backbone interact. energy: -0.369 local terms energy: -62.678398 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -11.426 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -8.738 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -227.561522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.561522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.561522 (E_RNA) where: Base-Base interactions energy: -124.157 where: short stacking energy: -82.584 Base-Backbone interact. energy: -0.012 local terms energy: -103.392814 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -204.782689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.782689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.800638 (E_RNA) where: Base-Base interactions energy: -117.817 where: short stacking energy: -68.349 Base-Backbone interact. energy: -0.057 local terms energy: -86.926514 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -13.846 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -203.999345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.999345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.999345 (E_RNA) where: Base-Base interactions energy: -111.942 where: short stacking energy: -66.543 Base-Backbone interact. energy: -0.284 local terms energy: -91.773797 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -15.546 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: 290 Temperature: 1.050000 Total energy: -171.441139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.441139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.441139 (E_RNA) where: Base-Base interactions energy: -93.325 where: short stacking energy: -59.552 Base-Backbone interact. energy: -0.902 local terms energy: -77.214599 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -13.695 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: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -178.376557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.376557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.376557 (E_RNA) where: Base-Base interactions energy: -91.092 where: short stacking energy: -47.722 Base-Backbone interact. energy: 0.443 local terms energy: -87.727848 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -4.574 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: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -177.749054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.749054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.749054 (E_RNA) where: Base-Base interactions energy: -90.321 where: short stacking energy: -49.538 Base-Backbone interact. energy: -0.650 local terms energy: -86.777680 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -11.716 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: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -153.474752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.474752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.554235 (E_RNA) where: Base-Base interactions energy: -91.926 where: short stacking energy: -54.186 Base-Backbone interact. energy: -0.129 local terms energy: -61.499654 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -9.691 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -154.947721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.947721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.995436 (E_RNA) where: Base-Base interactions energy: -76.755 where: short stacking energy: -45.724 Base-Backbone interact. energy: -0.396 local terms energy: -77.844679 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -7.223 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -131.918917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.918917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.925205 (E_RNA) where: Base-Base interactions energy: -68.007 where: short stacking energy: -39.010 Base-Backbone interact. energy: 0.178 local terms energy: -64.096652 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: -2.826 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -134.763666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.763666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.861367 (E_RNA) where: Base-Base interactions energy: -62.999 where: short stacking energy: -39.003 Base-Backbone interact. energy: -0.208 local terms energy: -71.654090 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -3.002 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -232.320360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.320360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.320360 (E_RNA) where: Base-Base interactions energy: -122.480 where: short stacking energy: -86.102 Base-Backbone interact. energy: 0.531 local terms energy: -110.372126 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -209.658806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.658806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.658806 (E_RNA) where: Base-Base interactions energy: -121.411 where: short stacking energy: -78.237 Base-Backbone interact. energy: -0.054 local terms energy: -88.194170 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -5.052 tors. eta vs tors. theta energy: -21.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -204.881698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.881698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.881698 (E_RNA) where: Base-Base interactions energy: -115.610 where: short stacking energy: -74.391 Base-Backbone interact. energy: -0.220 local terms energy: -89.051701 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -14.237 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: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -201.368387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.368387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.368387 (E_RNA) where: Base-Base interactions energy: -111.723 where: short stacking energy: -70.304 Base-Backbone interact. energy: -0.175 local terms energy: -89.470553 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -17.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -177.320742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.320742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.360259 (E_RNA) where: Base-Base interactions energy: -88.556 where: short stacking energy: -59.298 Base-Backbone interact. energy: -0.191 local terms energy: -88.613844 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -13.754 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -168.000752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.000752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.000752 (E_RNA) where: Base-Base interactions energy: -85.040 where: short stacking energy: -54.193 Base-Backbone interact. energy: -0.116 local terms energy: -82.844660 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -13.929 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: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -194.939149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.939149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.954124 (E_RNA) where: Base-Base interactions energy: -102.333 where: short stacking energy: -59.996 Base-Backbone interact. energy: -0.092 local terms energy: -92.529300 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -15.658 Dist. restrs. and SS energy: 0.015 (S_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: 291 Temperature: 1.250000 Total energy: -142.959882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.959882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.959882 (E_RNA) where: Base-Base interactions energy: -68.402 where: short stacking energy: -43.776 Base-Backbone interact. energy: -0.545 local terms energy: -74.013704 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -9.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -133.786301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.786301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.991341 (E_RNA) where: Base-Base interactions energy: -66.101 where: short stacking energy: -36.599 Base-Backbone interact. energy: -0.117 local terms energy: -67.773193 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -2.909 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -130.748683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.748683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.772127 (E_RNA) where: Base-Base interactions energy: -60.245 where: short stacking energy: -38.800 Base-Backbone interact. energy: -0.127 local terms energy: -70.399865 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -6.689 tors. eta vs tors. theta energy: -6.563 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -220.054591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.054591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.056685 (E_RNA) where: Base-Base interactions energy: -121.287 where: short stacking energy: -72.952 Base-Backbone interact. energy: -0.263 local terms energy: -98.506548 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -14.027 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -237.616944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.616944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.633719 (E_RNA) where: Base-Base interactions energy: -122.391 where: short stacking energy: -82.525 Base-Backbone interact. energy: -0.032 local terms energy: -115.211188 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -217.639493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.639493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.975951 (E_RNA) where: Base-Base interactions energy: -133.319 where: short stacking energy: -81.952 Base-Backbone interact. energy: 1.106 local terms energy: -85.762578 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -18.425 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -160.076277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.076277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.076277 (E_RNA) where: Base-Base interactions energy: -82.441 where: short stacking energy: -41.124 Base-Backbone interact. energy: -0.363 local terms energy: -77.271855 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -3.338 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: 292 Temperature: 1.100000 Total energy: -181.639241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.639241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.684280 (E_RNA) where: Base-Base interactions energy: -93.251 where: short stacking energy: -62.488 Base-Backbone interact. energy: -0.460 local terms energy: -87.973107 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -10.463 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -169.404649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.404649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.435526 (E_RNA) where: Base-Base interactions energy: -92.856 where: short stacking energy: -59.155 Base-Backbone interact. energy: -0.119 local terms energy: -76.461120 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -10.559 Dist. restrs. and SS energy: 0.031 (S_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: 292 Temperature: 1.200000 Total energy: -155.041282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.041282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.041282 (E_RNA) where: Base-Base interactions energy: -81.679 where: short stacking energy: -57.529 Base-Backbone interact. energy: 0.084 local terms energy: -73.446154 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -11.016 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -6.424 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: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -157.681866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.681866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.681866 (E_RNA) where: Base-Base interactions energy: -88.455 where: short stacking energy: -48.431 Base-Backbone interact. energy: 0.587 local terms energy: -69.813051 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -7.262 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -9.398 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: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -141.715711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.715711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.715711 (E_RNA) where: Base-Base interactions energy: -77.420 where: short stacking energy: -46.452 Base-Backbone interact. energy: -0.286 local terms energy: -64.009452 where: bonds (distance) C4'-P energy: -10.010 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -11.871 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -9.347 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: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -141.979391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.979391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.979391 (E_RNA) where: Base-Base interactions energy: -66.485 where: short stacking energy: -43.580 Base-Backbone interact. energy: -0.368 local terms energy: -75.126581 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -9.965 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: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -229.417271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.417271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.417271 (E_RNA) where: Base-Base interactions energy: -134.483 where: short stacking energy: -87.826 Base-Backbone interact. energy: -0.029 local terms energy: -94.905374 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -24.475 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: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -225.597777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.597777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.597777 (E_RNA) where: Base-Base interactions energy: -124.285 where: short stacking energy: -83.587 Base-Backbone interact. energy: 0.333 local terms energy: -101.646737 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -226.124922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.124922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.130319 (E_RNA) where: Base-Base interactions energy: -126.978 where: short stacking energy: -81.798 Base-Backbone interact. energy: -0.005 local terms energy: -99.148017 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -194.236036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.236036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.236036 (E_RNA) where: Base-Base interactions energy: -112.390 where: short stacking energy: -65.347 Base-Backbone interact. energy: -0.416 local terms energy: -81.430097 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -18.478 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: 293 Temperature: 1.100000 Total energy: -181.227622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.227622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.418942 (E_RNA) where: Base-Base interactions energy: -89.925 where: short stacking energy: -60.511 Base-Backbone interact. energy: -0.135 local terms energy: -91.358951 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -14.229 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -167.184099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.184099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.291609 (E_RNA) where: Base-Base interactions energy: -86.936 where: short stacking energy: -61.203 Base-Backbone interact. energy: -0.598 local terms energy: -79.757704 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -11.360 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -171.996153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.996153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.996153 (E_RNA) where: Base-Base interactions energy: -88.165 where: short stacking energy: -44.293 Base-Backbone interact. energy: -0.270 local terms energy: -83.561323 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -8.020 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: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -151.864062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.864062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.872731 (E_RNA) where: Base-Base interactions energy: -72.795 where: short stacking energy: -46.882 Base-Backbone interact. energy: 0.156 local terms energy: -79.233989 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -8.644 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -14.036 Dist. restrs. and SS energy: 0.009 (S_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: 293 Temperature: 1.300000 Total energy: -138.897181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.897181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.897181 (E_RNA) where: Base-Base interactions energy: -72.557 where: short stacking energy: -38.179 Base-Backbone interact. energy: -0.093 local terms energy: -66.247315 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -2.596 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: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -149.574697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.574697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.622420 (E_RNA) where: Base-Base interactions energy: -88.603 where: short stacking energy: -56.882 Base-Backbone interact. energy: -0.250 local terms energy: -60.769558 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -8.605 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -7.238 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -234.887228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.887228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.006701 (E_RNA) where: Base-Base interactions energy: -131.230 where: short stacking energy: -88.221 Base-Backbone interact. energy: 0.227 local terms energy: -104.003197 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -227.929335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.929335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.956475 (E_RNA) where: Base-Base interactions energy: -126.393 where: short stacking energy: -80.587 Base-Backbone interact. energy: -0.460 local terms energy: -101.103809 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -20.682 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -194.462583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.462583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.702205 (E_RNA) where: Base-Base interactions energy: -107.599 where: short stacking energy: -62.158 Base-Backbone interact. energy: -0.570 local terms energy: -86.532536 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -7.428 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -182.538945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.538945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.538945 (E_RNA) where: Base-Base interactions energy: -97.009 where: short stacking energy: -58.770 Base-Backbone interact. energy: -0.076 local terms energy: -85.453534 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -10.218 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: 294 Temperature: 1.100000 Total energy: -183.675349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.675349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.769428 (E_RNA) where: Base-Base interactions energy: -101.037 where: short stacking energy: -69.793 Base-Backbone interact. energy: 1.182 local terms energy: -83.914975 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -15.082 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -167.660641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.660641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.733875 (E_RNA) where: Base-Base interactions energy: -79.699 where: short stacking energy: -52.196 Base-Backbone interact. energy: -0.087 local terms energy: -87.947860 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -12.889 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -156.046705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.046705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.046705 (E_RNA) where: Base-Base interactions energy: -85.703 where: short stacking energy: -52.483 Base-Backbone interact. energy: -0.062 local terms energy: -70.281693 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -11.387 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -8.155 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: 294 Temperature: 1.250000 Total energy: -168.514058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.514058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.545671 (E_RNA) where: Base-Base interactions energy: -93.214 where: short stacking energy: -57.527 Base-Backbone interact. energy: -0.154 local terms energy: -75.177731 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -12.524 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -151.434193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.434193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.756859 (E_RNA) where: Base-Base interactions energy: -75.191 where: short stacking energy: -52.580 Base-Backbone interact. energy: -0.265 local terms energy: -76.300817 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -6.534 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -139.817505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.817505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.817505 (E_RNA) where: Base-Base interactions energy: -66.965 where: short stacking energy: -38.936 Base-Backbone interact. energy: -0.101 local terms energy: -72.751605 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -10.713 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -10.229 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: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -236.297503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.297503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.301891 (E_RNA) where: Base-Base interactions energy: -137.109 where: short stacking energy: -83.864 Base-Backbone interact. energy: 0.786 local terms energy: -99.979175 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -23.164 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -220.321498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.321498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.321498 (E_RNA) where: Base-Base interactions energy: -131.086 where: short stacking energy: -78.546 Base-Backbone interact. energy: 0.388 local terms energy: -89.623426 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -17.018 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: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -212.592408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.592408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.592408 (E_RNA) where: Base-Base interactions energy: -119.400 where: short stacking energy: -78.007 Base-Backbone interact. energy: -0.033 local terms energy: -93.159210 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -20.284 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: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -174.333202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.333202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.333202 (E_RNA) where: Base-Base interactions energy: -92.293 where: short stacking energy: -65.132 Base-Backbone interact. energy: -0.213 local terms energy: -81.827656 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -11.677 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: 295 Temperature: 1.100000 Total energy: -184.936953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.936953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.982123 (E_RNA) where: Base-Base interactions energy: -108.022 where: short stacking energy: -57.069 Base-Backbone interact. energy: -0.256 local terms energy: -76.704262 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -10.218 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -166.782600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.782600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.782600 (E_RNA) where: Base-Base interactions energy: -88.751 where: short stacking energy: -58.166 Base-Backbone interact. energy: -0.181 local terms energy: -77.850371 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -11.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -163.295204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.295204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.358364 (E_RNA) where: Base-Base interactions energy: -90.384 where: short stacking energy: -60.516 Base-Backbone interact. energy: -0.221 local terms energy: -72.752590 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -12.263 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -151.062967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.062967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.101078 (E_RNA) where: Base-Base interactions energy: -79.226 where: short stacking energy: -56.382 Base-Backbone interact. energy: -0.245 local terms energy: -71.630691 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -4.642 tors. eta vs tors. theta energy: -11.159 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -143.474620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.474620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.545877 (E_RNA) where: Base-Base interactions energy: -65.312 where: short stacking energy: -40.149 Base-Backbone interact. energy: -0.223 local terms energy: -78.010814 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -4.915 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -126.057703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.057703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.057703 (E_RNA) where: Base-Base interactions energy: -66.015 where: short stacking energy: -38.501 Base-Backbone interact. energy: -0.123 local terms energy: -59.919078 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -9.795 flat angles P-C4'-P energy: -4.545 tors. eta vs tors. theta energy: -9.077 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: 296 Temperature: 0.900000 Total energy: -237.932730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.932730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.932730 (E_RNA) where: Base-Base interactions energy: -136.286 where: short stacking energy: -88.098 Base-Backbone interact. energy: -0.197 local terms energy: -101.449500 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -233.333863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.333863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.371675 (E_RNA) where: Base-Base interactions energy: -138.298 where: short stacking energy: -83.178 Base-Backbone interact. energy: -0.091 local terms energy: -94.982601 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -20.287 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -185.777391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.777391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.779866 (E_RNA) where: Base-Base interactions energy: -99.266 where: short stacking energy: -67.320 Base-Backbone interact. energy: -0.180 local terms energy: -86.334287 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -11.820 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -211.058801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.058801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.074768 (E_RNA) where: Base-Base interactions energy: -113.086 where: short stacking energy: -68.432 Base-Backbone interact. energy: -1.385 local terms energy: -96.603691 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -15.288 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -182.312392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.312392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.466171 (E_RNA) where: Base-Base interactions energy: -94.288 where: short stacking energy: -56.981 Base-Backbone interact. energy: 0.269 local terms energy: -88.446938 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -14.393 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -184.385010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.385010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.421334 (E_RNA) where: Base-Base interactions energy: -98.696 where: short stacking energy: -70.442 Base-Backbone interact. energy: -0.014 local terms energy: -85.711552 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -16.173 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -156.649886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.649886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.679354 (E_RNA) where: Base-Base interactions energy: -75.258 where: short stacking energy: -44.661 Base-Backbone interact. energy: -0.099 local terms energy: -81.321700 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -13.477 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -162.884445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.884445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.914860 (E_RNA) where: Base-Base interactions energy: -82.167 where: short stacking energy: -52.965 Base-Backbone interact. energy: -0.526 local terms energy: -80.221833 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -12.160 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -141.294132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.294132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.360117 (E_RNA) where: Base-Base interactions energy: -73.713 where: short stacking energy: -44.489 Base-Backbone interact. energy: -0.355 local terms energy: -67.291557 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -1.302 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -149.287357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.287357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.329355 (E_RNA) where: Base-Base interactions energy: -88.109 where: short stacking energy: -47.344 Base-Backbone interact. energy: 2.733 local terms energy: -63.953608 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -12.565 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -8.214 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -226.244189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.244189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.244189 (E_RNA) where: Base-Base interactions energy: -125.947 where: short stacking energy: -84.570 Base-Backbone interact. energy: -0.118 local terms energy: -100.179420 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -22.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -209.435979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.435979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.435979 (E_RNA) where: Base-Base interactions energy: -125.783 where: short stacking energy: -71.015 Base-Backbone interact. energy: -0.091 local terms energy: -83.561982 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -14.401 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: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -194.292204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.292204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.309729 (E_RNA) where: Base-Base interactions energy: -103.704 where: short stacking energy: -71.625 Base-Backbone interact. energy: 1.540 local terms energy: -92.145464 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -12.537 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -198.118237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.118237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.118237 (E_RNA) where: Base-Base interactions energy: -102.233 where: short stacking energy: -63.486 Base-Backbone interact. energy: -0.455 local terms energy: -95.430323 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -12.073 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: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -192.951917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.951917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.958719 (E_RNA) where: Base-Base interactions energy: -111.462 where: short stacking energy: -72.052 Base-Backbone interact. energy: -0.038 local terms energy: -81.458670 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -15.221 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -185.434709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.434709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.435824 (E_RNA) where: Base-Base interactions energy: -102.491 where: short stacking energy: -58.254 Base-Backbone interact. energy: 1.688 local terms energy: -84.632246 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -11.071 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -168.692663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.692663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.729564 (E_RNA) where: Base-Base interactions energy: -88.509 where: short stacking energy: -62.055 Base-Backbone interact. energy: -0.078 local terms energy: -80.142431 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -9.302 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -155.062423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.062423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.249817 (E_RNA) where: Base-Base interactions energy: -82.707 where: short stacking energy: -44.250 Base-Backbone interact. energy: -0.433 local terms energy: -72.110517 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: -11.906 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -150.396200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.396200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.396200 (E_RNA) where: Base-Base interactions energy: -78.453 where: short stacking energy: -43.322 Base-Backbone interact. energy: -0.295 local terms energy: -71.647920 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -6.777 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: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -131.304575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.304575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.332351 (E_RNA) where: Base-Base interactions energy: -64.184 where: short stacking energy: -35.053 Base-Backbone interact. energy: -0.263 local terms energy: -66.885228 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -2.345 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -239.104905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.104905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.122252 (E_RNA) where: Base-Base interactions energy: -138.313 where: short stacking energy: -89.393 Base-Backbone interact. energy: 0.727 local terms energy: -101.536988 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -20.492 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -221.465638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.465638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.489837 (E_RNA) where: Base-Base interactions energy: -124.803 where: short stacking energy: -86.807 Base-Backbone interact. energy: -0.006 local terms energy: -96.681284 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -20.800 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -193.352238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.352238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.415927 (E_RNA) where: Base-Base interactions energy: -103.634 where: short stacking energy: -72.551 Base-Backbone interact. energy: 0.146 local terms energy: -89.928378 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -17.557 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -203.531538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.531538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.556403 (E_RNA) where: Base-Base interactions energy: -110.449 where: short stacking energy: -67.308 Base-Backbone interact. energy: -0.130 local terms energy: -92.977631 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -16.623 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -181.044590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.044590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.096911 (E_RNA) where: Base-Base interactions energy: -90.572 where: short stacking energy: -48.509 Base-Backbone interact. energy: -0.303 local terms energy: -90.222085 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -11.795 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -164.443191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.443191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.456080 (E_RNA) where: Base-Base interactions energy: -82.097 where: short stacking energy: -51.104 Base-Backbone interact. energy: -0.119 local terms energy: -82.240460 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -8.475 Dist. restrs. and SS energy: 0.013 (S_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: 298 Temperature: 1.200000 Total energy: -178.652390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.652390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.932101 (E_RNA) where: Base-Base interactions energy: -104.189 where: short stacking energy: -70.644 Base-Backbone interact. energy: -0.557 local terms energy: -74.186227 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -10.110 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -169.894970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.894970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.941766 (E_RNA) where: Base-Base interactions energy: -85.014 where: short stacking energy: -49.967 Base-Backbone interact. energy: -0.139 local terms energy: -84.788829 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -8.294 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -158.887010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.887010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.940482 (E_RNA) where: Base-Base interactions energy: -82.650 where: short stacking energy: -42.964 Base-Backbone interact. energy: -0.343 local terms energy: -75.946858 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -4.421 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -155.721476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.721476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.721476 (E_RNA) where: Base-Base interactions energy: -75.396 where: short stacking energy: -46.355 Base-Backbone interact. energy: -0.349 local terms energy: -79.976546 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -9.019 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: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -234.765566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.765566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.868569 (E_RNA) where: Base-Base interactions energy: -136.215 where: short stacking energy: -90.467 Base-Backbone interact. energy: -0.292 local terms energy: -98.361879 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -25.320 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -213.108895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.108895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.108895 (E_RNA) where: Base-Base interactions energy: -114.648 where: short stacking energy: -82.569 Base-Backbone interact. energy: -0.004 local terms energy: -98.457267 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -23.698 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: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -229.187739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.187739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.193147 (E_RNA) where: Base-Base interactions energy: -118.926 where: short stacking energy: -79.467 Base-Backbone interact. energy: -0.136 local terms energy: -110.131659 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -26.036 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -190.223551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.223551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.252666 (E_RNA) where: Base-Base interactions energy: -109.900 where: short stacking energy: -73.233 Base-Backbone interact. energy: -0.154 local terms energy: -80.198897 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -12.819 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -165.290146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.290146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.305521 (E_RNA) where: Base-Base interactions energy: -87.043 where: short stacking energy: -54.126 Base-Backbone interact. energy: -0.155 local terms energy: -78.106848 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -6.914 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -184.459357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.459357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.459357 (E_RNA) where: Base-Base interactions energy: -101.906 where: short stacking energy: -61.970 Base-Backbone interact. energy: -0.190 local terms energy: -82.362832 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -13.886 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: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -151.226514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.226514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.266324 (E_RNA) where: Base-Base interactions energy: -80.761 where: short stacking energy: -48.998 Base-Backbone interact. energy: -0.122 local terms energy: -70.383619 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -6.405 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -145.909194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.909194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.938465 (E_RNA) where: Base-Base interactions energy: -69.303 where: short stacking energy: -32.376 Base-Backbone interact. energy: -0.305 local terms energy: -76.330345 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -5.266 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -139.279506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.279506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.279506 (E_RNA) where: Base-Base interactions energy: -70.792 where: short stacking energy: -45.548 Base-Backbone interact. energy: 4.071 local terms energy: -72.559322 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -13.714 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -10.906 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: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -149.717493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.717493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.742261 (E_RNA) where: Base-Base interactions energy: -86.045 where: short stacking energy: -42.859 Base-Backbone interact. energy: 0.682 local terms energy: -64.379280 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -10.864 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -5.582 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -232.754387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.754387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.754387 (E_RNA) where: Base-Base interactions energy: -126.707 where: short stacking energy: -85.191 Base-Backbone interact. energy: -0.033 local terms energy: -106.014678 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -26.090 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: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -216.874395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.874395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.899483 (E_RNA) where: Base-Base interactions energy: -121.094 where: short stacking energy: -75.521 Base-Backbone interact. energy: 0.389 local terms energy: -96.194382 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -17.922 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -210.869719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.869719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.876339 (E_RNA) where: Base-Base interactions energy: -111.922 where: short stacking energy: -70.223 Base-Backbone interact. energy: -0.868 local terms energy: -98.086378 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -18.901 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -180.780279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.780279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.780279 (E_RNA) where: Base-Base interactions energy: -95.352 where: short stacking energy: -54.228 Base-Backbone interact. energy: -0.128 local terms energy: -85.299906 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -11.690 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: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -192.010092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.010092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.010092 (E_RNA) where: Base-Base interactions energy: -103.346 where: short stacking energy: -58.946 Base-Backbone interact. energy: 2.130 local terms energy: -90.793847 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -16.580 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: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -162.050980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.050980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.050980 (E_RNA) where: Base-Base interactions energy: -91.503 where: short stacking energy: -55.950 Base-Backbone interact. energy: -0.482 local terms energy: -70.066585 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -7.712 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: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -165.255792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.255792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.299547 (E_RNA) where: Base-Base interactions energy: -86.511 where: short stacking energy: -53.939 Base-Backbone interact. energy: -0.210 local terms energy: -78.578787 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -12.299 Dist. restrs. and SS energy: 0.044 (S_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: 300 Temperature: 1.250000 Total energy: -145.513783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.513783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.583707 (E_RNA) where: Base-Base interactions energy: -73.135 where: short stacking energy: -40.153 Base-Backbone interact. energy: -0.793 local terms energy: -71.655845 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -2.750 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -150.208292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.208292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.226610 (E_RNA) where: Base-Base interactions energy: -82.494 where: short stacking energy: -58.795 Base-Backbone interact. energy: -0.204 local terms energy: -67.528641 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -10.009 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -7.803 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -139.876399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.876399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.887854 (E_RNA) where: Base-Base interactions energy: -68.676 where: short stacking energy: -41.320 Base-Backbone interact. energy: 1.383 local terms energy: -72.594896 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -4.656 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -229.062657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.062657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.121473 (E_RNA) where: Base-Base interactions energy: -123.069 where: short stacking energy: -88.223 Base-Backbone interact. energy: -0.190 local terms energy: -105.862796 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -24.967 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -212.215190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.215190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.221802 (E_RNA) where: Base-Base interactions energy: -114.997 where: short stacking energy: -74.783 Base-Backbone interact. energy: -0.103 local terms energy: -97.121902 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -17.699 Dist. restrs. and SS energy: 0.007 (S_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: 301 Temperature: 1.000000 Total energy: -216.862296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.862296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.864692 (E_RNA) where: Base-Base interactions energy: -120.365 where: short stacking energy: -80.810 Base-Backbone interact. energy: -0.028 local terms energy: -96.471862 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -189.090821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.090821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.090821 (E_RNA) where: Base-Base interactions energy: -102.993 where: short stacking energy: -62.215 Base-Backbone interact. energy: -0.261 local terms energy: -85.836283 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -17.252 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: 301 Temperature: 1.100000 Total energy: -172.680416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.680416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.680416 (E_RNA) where: Base-Base interactions energy: -87.204 where: short stacking energy: -57.676 Base-Backbone interact. energy: -0.112 local terms energy: -85.363892 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -5.950 tors. eta vs tors. theta energy: -17.824 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: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -170.019266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.019266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.070295 (E_RNA) where: Base-Base interactions energy: -85.753 where: short stacking energy: -57.849 Base-Backbone interact. energy: -0.191 local terms energy: -84.125959 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -12.491 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -165.846588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.846588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.876278 (E_RNA) where: Base-Base interactions energy: -87.356 where: short stacking energy: -60.928 Base-Backbone interact. energy: -0.440 local terms energy: -78.080272 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -12.495 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -156.359755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.359755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.359826 (E_RNA) where: Base-Base interactions energy: -79.798 where: short stacking energy: -49.482 Base-Backbone interact. energy: -0.146 local terms energy: -76.416289 where: bonds (distance) C4'-P energy: -11.097 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -13.549 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: 301 Temperature: 1.300000 Total energy: -150.808128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.808128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.886687 (E_RNA) where: Base-Base interactions energy: -74.018 where: short stacking energy: -50.161 Base-Backbone interact. energy: -0.175 local terms energy: -76.693881 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -13.882 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -131.184974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.184974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.184974 (E_RNA) where: Base-Base interactions energy: -63.807 where: short stacking energy: -37.402 Base-Backbone interact. energy: -0.367 local terms energy: -67.011204 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: 0.993 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: 302 Temperature: 0.900000 Total energy: -228.474239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.474239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.474239 (E_RNA) where: Base-Base interactions energy: -133.378 where: short stacking energy: -90.741 Base-Backbone interact. energy: -0.042 local terms energy: -95.054001 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -23.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -231.787231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.787231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.937150 (E_RNA) where: Base-Base interactions energy: -136.383 where: short stacking energy: -94.584 Base-Backbone interact. energy: -0.014 local terms energy: -95.540114 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -25.461 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -219.802105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.802105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.024306 (E_RNA) where: Base-Base interactions energy: -129.462 where: short stacking energy: -78.668 Base-Backbone interact. energy: -0.123 local terms energy: -90.439146 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -19.360 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -208.813567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.813567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.870936 (E_RNA) where: Base-Base interactions energy: -112.446 where: short stacking energy: -74.393 Base-Backbone interact. energy: 1.223 local terms energy: -97.648169 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -21.858 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -175.266438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.266438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.266438 (E_RNA) where: Base-Base interactions energy: -92.632 where: short stacking energy: -48.660 Base-Backbone interact. energy: -0.262 local terms energy: -82.372016 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -12.450 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -175.974094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.974094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.974094 (E_RNA) where: Base-Base interactions energy: -98.860 where: short stacking energy: -55.162 Base-Backbone interact. energy: -0.301 local terms energy: -76.813252 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -9.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -179.818001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.818001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.028063 (E_RNA) where: Base-Base interactions energy: -109.527 where: short stacking energy: -61.651 Base-Backbone interact. energy: 1.131 local terms energy: -71.632712 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -10.401 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -158.037800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.037800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.041201 (E_RNA) where: Base-Base interactions energy: -79.518 where: short stacking energy: -42.641 Base-Backbone interact. energy: 1.231 local terms energy: -79.753576 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -7.678 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -166.694853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.694853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.793799 (E_RNA) where: Base-Base interactions energy: -82.085 where: short stacking energy: -50.869 Base-Backbone interact. energy: 1.044 local terms energy: -85.753337 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -14.032 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -149.440856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.440856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.440856 (E_RNA) where: Base-Base interactions energy: -70.002 where: short stacking energy: -41.739 Base-Backbone interact. energy: -0.418 local terms energy: -79.020670 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -7.995 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: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -251.716099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.716099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.716954 (E_RNA) where: Base-Base interactions energy: -145.363 where: short stacking energy: -94.132 Base-Backbone interact. energy: -0.015 local terms energy: -106.339364 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 0.001 (S_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: 303 Temperature: 0.950000 Total energy: -223.221489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.221489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.337682 (E_RNA) where: Base-Base interactions energy: -136.646 where: short stacking energy: -83.938 Base-Backbone interact. energy: -0.647 local terms energy: -86.045410 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -5.380 tors. eta vs tors. theta energy: -23.765 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -219.622499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.622499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.622499 (E_RNA) where: Base-Base interactions energy: -128.776 where: short stacking energy: -81.832 Base-Backbone interact. energy: -0.232 local terms energy: -90.614893 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -199.521638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.521638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.559735 (E_RNA) where: Base-Base interactions energy: -107.162 where: short stacking energy: -66.145 Base-Backbone interact. energy: -0.149 local terms energy: -92.248522 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -17.617 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -189.046006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.046006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.046006 (E_RNA) where: Base-Base interactions energy: -95.711 where: short stacking energy: -67.015 Base-Backbone interact. energy: -0.028 local terms energy: -93.306908 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -20.318 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: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -171.048673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.048673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.048673 (E_RNA) where: Base-Base interactions energy: -102.061 where: short stacking energy: -71.837 Base-Backbone interact. energy: 0.832 local terms energy: -69.819469 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -9.472 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -13.128 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: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -163.606690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.606690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.616168 (E_RNA) where: Base-Base interactions energy: -88.752 where: short stacking energy: -50.199 Base-Backbone interact. energy: 1.128 local terms energy: -75.991621 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -10.159 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -159.410024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.410024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.571424 (E_RNA) where: Base-Base interactions energy: -80.900 where: short stacking energy: -48.284 Base-Backbone interact. energy: 0.777 local terms energy: -79.447478 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -11.683 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -152.339814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.339814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.339814 (E_RNA) where: Base-Base interactions energy: -84.865 where: short stacking energy: -53.972 Base-Backbone interact. energy: -0.332 local terms energy: -67.142330 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -4.941 tors. eta vs tors. theta energy: -8.906 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: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -142.253177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.253177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.253177 (E_RNA) where: Base-Base interactions energy: -79.761 where: short stacking energy: -52.654 Base-Backbone interact. energy: -1.213 local terms energy: -61.279499 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -10.293 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -6.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -241.493242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.493242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.493242 (E_RNA) where: Base-Base interactions energy: -137.319 where: short stacking energy: -92.573 Base-Backbone interact. energy: -0.011 local terms energy: -104.163393 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -26.802 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: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -222.599681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.599681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.609196 (E_RNA) where: Base-Base interactions energy: -120.298 where: short stacking energy: -79.137 Base-Backbone interact. energy: 0.618 local terms energy: -102.928437 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -18.945 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -208.997096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.997096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.997096 (E_RNA) where: Base-Base interactions energy: -108.778 where: short stacking energy: -68.451 Base-Backbone interact. energy: -0.705 local terms energy: -99.514186 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -21.519 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: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -202.770953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.770953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.770953 (E_RNA) where: Base-Base interactions energy: -111.432 where: short stacking energy: -70.776 Base-Backbone interact. energy: -0.063 local terms energy: -91.275804 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -15.061 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: 304 Temperature: 1.100000 Total energy: -171.229278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.229278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.258578 (E_RNA) where: Base-Base interactions energy: -89.879 where: short stacking energy: -60.661 Base-Backbone interact. energy: -0.195 local terms energy: -81.185279 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -8.310 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -188.951484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.951484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.973787 (E_RNA) where: Base-Base interactions energy: -98.031 where: short stacking energy: -55.608 Base-Backbone interact. energy: -0.151 local terms energy: -90.792046 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -15.282 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -166.699792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.699792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.022066 (E_RNA) where: Base-Base interactions energy: -86.940 where: short stacking energy: -45.834 Base-Backbone interact. energy: -0.524 local terms energy: -79.557933 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -11.872 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -153.489089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.489089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.489089 (E_RNA) where: Base-Base interactions energy: -84.603 where: short stacking energy: -49.622 Base-Backbone interact. energy: 0.097 local terms energy: -68.982426 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -5.188 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: 304 Temperature: 1.300000 Total energy: -140.800247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.800247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.808501 (E_RNA) where: Base-Base interactions energy: -65.917 where: short stacking energy: -33.930 Base-Backbone interact. energy: 0.624 local terms energy: -75.515041 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -4.721 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -128.814493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.814493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.814493 (E_RNA) where: Base-Base interactions energy: -60.499 where: short stacking energy: -33.145 Base-Backbone interact. energy: -0.473 local terms energy: -67.842529 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: 3.571 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: 305 Temperature: 0.900000 Total energy: -226.216617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.216617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.243340 (E_RNA) where: Base-Base interactions energy: -125.005 where: short stacking energy: -76.889 Base-Backbone interact. energy: -1.585 local terms energy: -99.653047 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -215.141952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.141952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.143411 (E_RNA) where: Base-Base interactions energy: -126.650 where: short stacking energy: -78.011 Base-Backbone interact. energy: -0.398 local terms energy: -88.095195 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -214.059623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.059623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.059623 (E_RNA) where: Base-Base interactions energy: -120.398 where: short stacking energy: -77.520 Base-Backbone interact. energy: -0.031 local terms energy: -93.630883 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -23.575 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: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -214.282180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.282180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.312630 (E_RNA) where: Base-Base interactions energy: -127.257 where: short stacking energy: -81.912 Base-Backbone interact. energy: -0.008 local terms energy: -87.047946 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -16.157 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -185.168033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.168033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.220229 (E_RNA) where: Base-Base interactions energy: -116.045 where: short stacking energy: -79.973 Base-Backbone interact. energy: 2.582 local terms energy: -71.756833 where: bonds (distance) C4'-P energy: -10.179 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -5.993 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -179.158114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.158114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.158114 (E_RNA) where: Base-Base interactions energy: -98.830 where: short stacking energy: -57.318 Base-Backbone interact. energy: -0.170 local terms energy: -80.158738 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -10.419 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: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -169.576803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.576803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.576803 (E_RNA) where: Base-Base interactions energy: -102.725 where: short stacking energy: -60.865 Base-Backbone interact. energy: -0.740 local terms energy: -66.111437 where: bonds (distance) C4'-P energy: -8.515 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -8.653 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: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -159.091161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.091161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.091161 (E_RNA) where: Base-Base interactions energy: -68.727 where: short stacking energy: -37.177 Base-Backbone interact. energy: -0.382 local terms energy: -89.982034 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -10.927 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: 305 Temperature: 1.300000 Total energy: -147.875117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.875117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.942306 (E_RNA) where: Base-Base interactions energy: -74.961 where: short stacking energy: -39.373 Base-Backbone interact. energy: 0.474 local terms energy: -73.454795 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -9.366 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -130.923407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.923407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.935907 (E_RNA) where: Base-Base interactions energy: -55.823 where: short stacking energy: -28.122 Base-Backbone interact. energy: -0.344 local terms energy: -74.768928 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -0.737 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -224.705023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.705023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.077218 (E_RNA) where: Base-Base interactions energy: -126.306 where: short stacking energy: -81.523 Base-Backbone interact. energy: 0.427 local terms energy: -99.198796 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -224.653808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.653808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.653808 (E_RNA) where: Base-Base interactions energy: -121.107 where: short stacking energy: -78.016 Base-Backbone interact. energy: -0.023 local terms energy: -103.523875 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -22.575 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: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -208.977634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.977634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.031567 (E_RNA) where: Base-Base interactions energy: -113.703 where: short stacking energy: -72.696 Base-Backbone interact. energy: -0.410 local terms energy: -94.918953 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -188.087080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.087080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.087080 (E_RNA) where: Base-Base interactions energy: -104.898 where: short stacking energy: -61.584 Base-Backbone interact. energy: -1.322 local terms energy: -81.867332 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -5.477 tors. eta vs tors. theta energy: -16.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -193.669927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.669927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.669927 (E_RNA) where: Base-Base interactions energy: -103.976 where: short stacking energy: -61.845 Base-Backbone interact. energy: -0.322 local terms energy: -89.372070 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -17.825 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -175.462059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.462059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.955129 (E_RNA) where: Base-Base interactions energy: -93.695 where: short stacking energy: -62.485 Base-Backbone interact. energy: 0.090 local terms energy: -82.349422 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -10.172 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -158.885477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.885477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.302334 (E_RNA) where: Base-Base interactions energy: -87.788 where: short stacking energy: -54.005 Base-Backbone interact. energy: 2.483 local terms energy: -73.996655 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -9.182 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -151.718634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.718634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.777496 (E_RNA) where: Base-Base interactions energy: -74.741 where: short stacking energy: -45.825 Base-Backbone interact. energy: -0.654 local terms energy: -76.382442 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -8.587 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -153.865655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.865655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.876200 (E_RNA) where: Base-Base interactions energy: -84.341 where: short stacking energy: -40.486 Base-Backbone interact. energy: 0.974 local terms energy: -70.509474 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -4.693 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -132.718314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.718314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.730073 (E_RNA) where: Base-Base interactions energy: -62.944 where: short stacking energy: -32.856 Base-Backbone interact. energy: 1.508 local terms energy: -71.294455 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -2.068 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -220.666720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.666720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.666720 (E_RNA) where: Base-Base interactions energy: -116.717 where: short stacking energy: -84.575 Base-Backbone interact. energy: -0.088 local terms energy: -103.862000 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -222.229007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.229007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.229007 (E_RNA) where: Base-Base interactions energy: -129.543 where: short stacking energy: -80.439 Base-Backbone interact. energy: -0.023 local terms energy: -92.663304 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -19.470 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: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -224.053294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.053294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.057422 (E_RNA) where: Base-Base interactions energy: -132.394 where: short stacking energy: -89.867 Base-Backbone interact. energy: -0.042 local terms energy: -91.621720 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -22.869 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -208.145191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.145191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.483304 (E_RNA) where: Base-Base interactions energy: -118.404 where: short stacking energy: -73.863 Base-Backbone interact. energy: 2.843 local terms energy: -92.921936 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -170.064913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.064913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.064913 (E_RNA) where: Base-Base interactions energy: -89.057 where: short stacking energy: -59.687 Base-Backbone interact. energy: 0.112 local terms energy: -81.120145 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -8.667 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: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -179.259902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.259902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.957663 (E_RNA) where: Base-Base interactions energy: -102.929 where: short stacking energy: -70.293 Base-Backbone interact. energy: -0.079 local terms energy: -76.949723 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -3.206 tors. eta vs tors. theta energy: -17.126 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -152.834855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.834855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.310889 (E_RNA) where: Base-Base interactions energy: -80.829 where: short stacking energy: -45.974 Base-Backbone interact. energy: -0.217 local terms energy: -72.265433 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -8.206 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -150.204566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.204566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.204566 (E_RNA) where: Base-Base interactions energy: -74.333 where: short stacking energy: -46.445 Base-Backbone interact. energy: 1.000 local terms energy: -76.871133 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -7.002 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: 307 Temperature: 1.300000 Total energy: -154.426810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.426810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.438344 (E_RNA) where: Base-Base interactions energy: -75.858 where: short stacking energy: -51.429 Base-Backbone interact. energy: -0.135 local terms energy: -78.444889 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -9.783 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -138.054099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.054099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.359053 (E_RNA) where: Base-Base interactions energy: -67.263 where: short stacking energy: -43.685 Base-Backbone interact. energy: -0.258 local terms energy: -70.837875 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: -6.557 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -225.978349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.978349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.978349 (E_RNA) where: Base-Base interactions energy: -131.359 where: short stacking energy: -88.708 Base-Backbone interact. energy: -0.060 local terms energy: -94.560101 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -208.514641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.514641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.530772 (E_RNA) where: Base-Base interactions energy: -113.911 where: short stacking energy: -71.724 Base-Backbone interact. energy: -0.066 local terms energy: -94.553355 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -15.916 Dist. restrs. and SS energy: 0.016 (S_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: 308 Temperature: 1.000000 Total energy: -211.725043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.725043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.725043 (E_RNA) where: Base-Base interactions energy: -115.582 where: short stacking energy: -70.540 Base-Backbone interact. energy: 2.320 local terms energy: -98.462460 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -19.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -195.431425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.431425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.842261 (E_RNA) where: Base-Base interactions energy: -104.093 where: short stacking energy: -61.724 Base-Backbone interact. energy: -0.236 local terms energy: -91.513464 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -16.868 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -170.111158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.111158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.382425 (E_RNA) where: Base-Base interactions energy: -82.138 where: short stacking energy: -49.977 Base-Backbone interact. energy: -0.024 local terms energy: -88.220962 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -15.325 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -166.392247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.392247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.448532 (E_RNA) where: Base-Base interactions energy: -86.531 where: short stacking energy: -54.771 Base-Backbone interact. energy: -0.204 local terms energy: -79.713538 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -9.332 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -150.297679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.297679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.334859 (E_RNA) where: Base-Base interactions energy: -70.529 where: short stacking energy: -41.933 Base-Backbone interact. energy: -0.280 local terms energy: -79.525512 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -7.103 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -166.696649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.696649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.759089 (E_RNA) where: Base-Base interactions energy: -101.785 where: short stacking energy: -61.667 Base-Backbone interact. energy: -0.124 local terms energy: -64.849617 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -13.262 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -10.959 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -169.857273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.857273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.867098 (E_RNA) where: Base-Base interactions energy: -86.568 where: short stacking energy: -59.475 Base-Backbone interact. energy: -0.170 local terms energy: -83.129373 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -145.831877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.831877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.481403 (E_RNA) where: Base-Base interactions energy: -66.622 where: short stacking energy: -49.159 Base-Backbone interact. energy: -0.118 local terms energy: -79.740813 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -9.300 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -232.263148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.263148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.442000 (E_RNA) where: Base-Base interactions energy: -126.211 where: short stacking energy: -84.279 Base-Backbone interact. energy: -0.136 local terms energy: -106.094805 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -23.430 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -216.749406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.749406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.828989 (E_RNA) where: Base-Base interactions energy: -119.365 where: short stacking energy: -80.014 Base-Backbone interact. energy: -0.131 local terms energy: -97.332454 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -209.699004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.699004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.716430 (E_RNA) where: Base-Base interactions energy: -117.088 where: short stacking energy: -76.900 Base-Backbone interact. energy: -0.290 local terms energy: -92.338361 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -16.701 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -187.515081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.515081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.550612 (E_RNA) where: Base-Base interactions energy: -98.589 where: short stacking energy: -69.152 Base-Backbone interact. energy: -0.276 local terms energy: -88.685582 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -16.765 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -194.779218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.779218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.862009 (E_RNA) where: Base-Base interactions energy: -106.566 where: short stacking energy: -71.031 Base-Backbone interact. energy: -0.222 local terms energy: -88.074654 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -16.949 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -168.529203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.529203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.668045 (E_RNA) where: Base-Base interactions energy: -87.847 where: short stacking energy: -61.634 Base-Backbone interact. energy: -0.043 local terms energy: -80.777700 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -12.263 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -171.158439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.158439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.219261 (E_RNA) where: Base-Base interactions energy: -87.690 where: short stacking energy: -57.226 Base-Backbone interact. energy: 0.285 local terms energy: -83.814129 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -11.867 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -183.293194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.293194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.561307 (E_RNA) where: Base-Base interactions energy: -101.980 where: short stacking energy: -66.734 Base-Backbone interact. energy: 0.538 local terms energy: -82.118839 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -13.869 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -139.351293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.351293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.351293 (E_RNA) where: Base-Base interactions energy: -70.751 where: short stacking energy: -37.487 Base-Backbone interact. energy: -0.101 local terms energy: -68.499220 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -5.386 tors. eta vs tors. theta energy: -1.184 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: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -136.248304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.248304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.360712 (E_RNA) where: Base-Base interactions energy: -77.064 where: short stacking energy: -46.549 Base-Backbone interact. energy: -2.040 local terms energy: -57.256940 where: bonds (distance) C4'-P energy: -9.672 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -6.847 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -241.165560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.165560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.165560 (E_RNA) where: Base-Base interactions energy: -138.291 where: short stacking energy: -92.525 Base-Backbone interact. energy: -0.001 local terms energy: -102.873534 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -27.965 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: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -225.316593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.316593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.316593 (E_RNA) where: Base-Base interactions energy: -119.839 where: short stacking energy: -76.342 Base-Backbone interact. energy: -0.032 local terms energy: -105.445931 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -25.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -222.250728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.250728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.367440 (E_RNA) where: Base-Base interactions energy: -129.892 where: short stacking energy: -87.170 Base-Backbone interact. energy: -0.101 local terms energy: -92.374824 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -20.977 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -190.148400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.148400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.353175 (E_RNA) where: Base-Base interactions energy: -110.932 where: short stacking energy: -67.674 Base-Backbone interact. energy: -0.103 local terms energy: -79.318011 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -11.981 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -12.820 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -197.383355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.383355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.418642 (E_RNA) where: Base-Base interactions energy: -110.147 where: short stacking energy: -59.716 Base-Backbone interact. energy: -0.043 local terms energy: -87.228750 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -12.320 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -185.278072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.278072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.330178 (E_RNA) where: Base-Base interactions energy: -90.475 where: short stacking energy: -63.688 Base-Backbone interact. energy: -0.007 local terms energy: -94.848797 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -22.036 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -155.725969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.725969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.734161 (E_RNA) where: Base-Base interactions energy: -79.967 where: short stacking energy: -38.503 Base-Backbone interact. energy: -0.083 local terms energy: -75.684089 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -4.410 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -148.424908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.424908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.424908 (E_RNA) where: Base-Base interactions energy: -78.540 where: short stacking energy: -44.631 Base-Backbone interact. energy: -0.490 local terms energy: -69.395008 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -0.302 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: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -157.978978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.978978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.098663 (E_RNA) where: Base-Base interactions energy: -88.424 where: short stacking energy: -52.308 Base-Backbone interact. energy: -0.214 local terms energy: -69.461107 where: bonds (distance) C4'-P energy: -10.836 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -9.450 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -136.086443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.086443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.087378 (E_RNA) where: Base-Base interactions energy: -63.012 where: short stacking energy: -33.915 Base-Backbone interact. energy: -0.046 local terms energy: -73.029088 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -10.588 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -241.755954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.755954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.779451 (E_RNA) where: Base-Base interactions energy: -135.263 where: short stacking energy: -95.889 Base-Backbone interact. energy: -0.055 local terms energy: -106.461642 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -27.037 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -222.056469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.056469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.209295 (E_RNA) where: Base-Base interactions energy: -126.983 where: short stacking energy: -81.196 Base-Backbone interact. energy: -0.010 local terms energy: -95.216124 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -16.761 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -179.984982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.984982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.984982 (E_RNA) where: Base-Base interactions energy: -101.054 where: short stacking energy: -54.283 Base-Backbone interact. energy: -0.364 local terms energy: -78.566331 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -4.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -201.250845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.250845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.250845 (E_RNA) where: Base-Base interactions energy: -112.757 where: short stacking energy: -75.370 Base-Backbone interact. energy: -0.460 local terms energy: -88.034032 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -19.858 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: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -176.969111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.969111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.356647 (E_RNA) where: Base-Base interactions energy: -96.118 where: short stacking energy: -54.858 Base-Backbone interact. energy: 0.073 local terms energy: -81.310750 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -9.935 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -161.504777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.504777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.504777 (E_RNA) where: Base-Base interactions energy: -85.517 where: short stacking energy: -52.405 Base-Backbone interact. energy: 1.880 local terms energy: -77.867504 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -11.474 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: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -155.194623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.194623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.194623 (E_RNA) where: Base-Base interactions energy: -78.244 where: short stacking energy: -51.968 Base-Backbone interact. energy: 0.192 local terms energy: -77.142641 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -7.504 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: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -159.084292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.084292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.273302 (E_RNA) where: Base-Base interactions energy: -86.979 where: short stacking energy: -47.077 Base-Backbone interact. energy: 1.941 local terms energy: -74.235926 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -10.543 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -8.152 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -147.403505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.403505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.428983 (E_RNA) where: Base-Base interactions energy: -74.370 where: short stacking energy: -45.709 Base-Backbone interact. energy: -0.073 local terms energy: -72.985602 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -8.143 tors. eta vs tors. theta energy: -5.023 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -138.721373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.721373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.721373 (E_RNA) where: Base-Base interactions energy: -66.424 where: short stacking energy: -33.784 Base-Backbone interact. energy: -0.453 local terms energy: -71.843776 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -7.199 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: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -236.573925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.573925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.581034 (E_RNA) where: Base-Base interactions energy: -126.640 where: short stacking energy: -86.801 Base-Backbone interact. energy: -0.003 local terms energy: -109.938139 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -26.921 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -242.808899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.808899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.823342 (E_RNA) where: Base-Base interactions energy: -135.366 where: short stacking energy: -88.422 Base-Backbone interact. energy: -0.123 local terms energy: -107.334342 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -27.744 Dist. restrs. and SS energy: 0.014 (S_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: -207.926735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.926735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.949723 (E_RNA) where: Base-Base interactions energy: -112.327 where: short stacking energy: -72.574 Base-Backbone interact. energy: -0.086 local terms energy: -95.536672 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 0.023 (S_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: 312 Temperature: 1.050000 Total energy: -206.732318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.732318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.732318 (E_RNA) where: Base-Base interactions energy: -111.790 where: short stacking energy: -76.659 Base-Backbone interact. energy: -0.055 local terms energy: -94.887443 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -18.657 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: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -189.882093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.882093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.888396 (E_RNA) where: Base-Base interactions energy: -101.549 where: short stacking energy: -63.264 Base-Backbone interact. energy: 0.536 local terms energy: -88.875202 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -11.790 Dist. restrs. and SS energy: 0.006 (S_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: 312 Temperature: 1.150000 Total energy: -152.106066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.106066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.106066 (E_RNA) where: Base-Base interactions energy: -74.127 where: short stacking energy: -47.811 Base-Backbone interact. energy: 0.620 local terms energy: -78.599519 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -167.293504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.293504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.508218 (E_RNA) where: Base-Base interactions energy: -94.408 where: short stacking energy: -56.642 Base-Backbone interact. energy: -0.110 local terms energy: -72.990634 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -11.567 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -142.438583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.438583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.442052 (E_RNA) where: Base-Base interactions energy: -72.982 where: short stacking energy: -47.514 Base-Backbone interact. energy: -0.180 local terms energy: -69.279744 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -2.766 Dist. restrs. and SS energy: 0.003 (S_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: 312 Temperature: 1.300000 Total energy: -157.634517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.634517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.634517 (E_RNA) where: Base-Base interactions energy: -85.231 where: short stacking energy: -56.597 Base-Backbone interact. energy: -0.456 local terms energy: -71.948022 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -8.280 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: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -140.781278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.781278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.007376 (E_RNA) where: Base-Base interactions energy: -74.025 where: short stacking energy: -51.349 Base-Backbone interact. energy: 1.161 local terms energy: -68.143123 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -8.745 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -235.174421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.174421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.208349 (E_RNA) where: Base-Base interactions energy: -129.659 where: short stacking energy: -88.154 Base-Backbone interact. energy: -0.041 local terms energy: -105.507654 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -221.332469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.332469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.457535 (E_RNA) where: Base-Base interactions energy: -120.841 where: short stacking energy: -79.839 Base-Backbone interact. energy: -0.100 local terms energy: -100.516068 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -220.455828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.455828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.488874 (E_RNA) where: Base-Base interactions energy: -121.306 where: short stacking energy: -77.966 Base-Backbone interact. energy: -0.086 local terms energy: -99.096710 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -21.471 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -208.352398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.352398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.418356 (E_RNA) where: Base-Base interactions energy: -109.970 where: short stacking energy: -64.428 Base-Backbone interact. energy: -0.006 local terms energy: -98.441978 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -22.422 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -186.417848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.417848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.424878 (E_RNA) where: Base-Base interactions energy: -105.022 where: short stacking energy: -67.747 Base-Backbone interact. energy: 2.572 local terms energy: -83.975447 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -14.120 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -171.543060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.543060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.605750 (E_RNA) where: Base-Base interactions energy: -91.087 where: short stacking energy: -55.949 Base-Backbone interact. energy: -0.513 local terms energy: -80.005413 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -14.179 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -161.193134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.193134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.376389 (E_RNA) where: Base-Base interactions energy: -90.048 where: short stacking energy: -59.043 Base-Backbone interact. energy: 2.262 local terms energy: -73.590424 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -9.238 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -157.074488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.074488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.074488 (E_RNA) where: Base-Base interactions energy: -74.585 where: short stacking energy: -47.325 Base-Backbone interact. energy: -0.269 local terms energy: -82.221420 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -8.484 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: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -151.052465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.052465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.089899 (E_RNA) where: Base-Base interactions energy: -71.193 where: short stacking energy: -42.097 Base-Backbone interact. energy: -0.072 local terms energy: -79.824720 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -9.307 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -141.902138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.902138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.992631 (E_RNA) where: Base-Base interactions energy: -64.500 where: short stacking energy: -41.079 Base-Backbone interact. energy: -0.125 local terms energy: -77.367101 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -6.551 tors. eta vs tors. theta energy: -8.727 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -240.046927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.046927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.046927 (E_RNA) where: Base-Base interactions energy: -132.489 where: short stacking energy: -82.937 Base-Backbone interact. energy: -0.114 local terms energy: -107.444675 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -24.936 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: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -214.872631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.872631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.872631 (E_RNA) where: Base-Base interactions energy: -124.734 where: short stacking energy: -79.957 Base-Backbone interact. energy: -0.121 local terms energy: -90.017969 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -17.450 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -212.242238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.242238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.262764 (E_RNA) where: Base-Base interactions energy: -124.474 where: short stacking energy: -78.231 Base-Backbone interact. energy: 1.428 local terms energy: -89.217314 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -204.101393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.101393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.197154 (E_RNA) where: Base-Base interactions energy: -106.857 where: short stacking energy: -79.441 Base-Backbone interact. energy: -0.076 local terms energy: -97.263271 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -18.402 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -175.274817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.274817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.274817 (E_RNA) where: Base-Base interactions energy: -87.837 where: short stacking energy: -56.891 Base-Backbone interact. energy: -0.573 local terms energy: -86.864306 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -10.435 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: 314 Temperature: 1.150000 Total energy: -179.507504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.507504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.531150 (E_RNA) where: Base-Base interactions energy: -88.167 where: short stacking energy: -55.239 Base-Backbone interact. energy: -0.190 local terms energy: -91.174414 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -10.456 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -186.823977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.823977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.824179 (E_RNA) where: Base-Base interactions energy: -100.679 where: short stacking energy: -57.476 Base-Backbone interact. energy: -0.191 local terms energy: -85.954441 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -13.707 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: 314 Temperature: 1.250000 Total energy: -149.595974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.595974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.658436 (E_RNA) where: Base-Base interactions energy: -79.228 where: short stacking energy: -42.244 Base-Backbone interact. energy: -0.027 local terms energy: -70.403138 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -5.762 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -151.846443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.846443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.846443 (E_RNA) where: Base-Base interactions energy: -72.501 where: short stacking energy: -37.639 Base-Backbone interact. energy: -0.004 local terms energy: -79.341586 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -7.177 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -132.158923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.158923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.192663 (E_RNA) where: Base-Base interactions energy: -76.515 where: short stacking energy: -40.419 Base-Backbone interact. energy: -0.145 local terms energy: -55.532854 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -10.739 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -4.510 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -233.157305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.157305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.200260 (E_RNA) where: Base-Base interactions energy: -124.729 where: short stacking energy: -87.618 Base-Backbone interact. energy: 0.180 local terms energy: -108.651821 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -219.673767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.673767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.945835 (E_RNA) where: Base-Base interactions energy: -123.615 where: short stacking energy: -77.612 Base-Backbone interact. energy: -0.142 local terms energy: -96.188971 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -21.514 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -216.598097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.598097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.627183 (E_RNA) where: Base-Base interactions energy: -128.209 where: short stacking energy: -83.821 Base-Backbone interact. energy: -0.168 local terms energy: -88.250497 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -21.508 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -184.734103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.734103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.734103 (E_RNA) where: Base-Base interactions energy: -108.446 where: short stacking energy: -68.368 Base-Backbone interact. energy: -0.331 local terms energy: -75.957006 where: bonds (distance) C4'-P energy: -9.286 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -19.872 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: 315 Temperature: 1.100000 Total energy: -188.773790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.773790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.868366 (E_RNA) where: Base-Base interactions energy: -96.948 where: short stacking energy: -62.194 Base-Backbone interact. energy: -0.348 local terms energy: -91.572393 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -16.704 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -185.150076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.150076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.214166 (E_RNA) where: Base-Base interactions energy: -100.758 where: short stacking energy: -59.761 Base-Backbone interact. energy: -0.127 local terms energy: -84.328990 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -16.127 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -162.729543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.729543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.820819 (E_RNA) where: Base-Base interactions energy: -83.945 where: short stacking energy: -48.726 Base-Backbone interact. energy: -0.462 local terms energy: -78.414109 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -10.416 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -155.923932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.923932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.923932 (E_RNA) where: Base-Base interactions energy: -83.382 where: short stacking energy: -43.908 Base-Backbone interact. energy: -0.287 local terms energy: -72.254459 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -6.616 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: 315 Temperature: 1.300000 Total energy: -133.291983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.291983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.050323 (E_RNA) where: Base-Base interactions energy: -62.070 where: short stacking energy: -37.894 Base-Backbone interact. energy: -0.560 local terms energy: -71.420445 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -2.940 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -138.037928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.037928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.044373 (E_RNA) where: Base-Base interactions energy: -74.846 where: short stacking energy: -45.282 Base-Backbone interact. energy: -0.198 local terms energy: -63.000746 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -0.781 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -249.087915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.087915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.087915 (E_RNA) where: Base-Base interactions energy: -150.188 where: short stacking energy: -105.628 Base-Backbone interact. energy: -0.003 local terms energy: -98.896724 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -32.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -210.593822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.593822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.593822 (E_RNA) where: Base-Base interactions energy: -124.469 where: short stacking energy: -74.111 Base-Backbone interact. energy: -0.124 local terms energy: -86.000212 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -13.373 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -205.584755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.584755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.817436 (E_RNA) where: Base-Base interactions energy: -114.613 where: short stacking energy: -70.469 Base-Backbone interact. energy: -0.208 local terms energy: -90.996795 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -19.579 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -196.843572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.843572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.843572 (E_RNA) where: Base-Base interactions energy: -106.028 where: short stacking energy: -60.218 Base-Backbone interact. energy: -0.054 local terms energy: -90.761770 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -19.220 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: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -187.955115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.955115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.955115 (E_RNA) where: Base-Base interactions energy: -107.200 where: short stacking energy: -61.890 Base-Backbone interact. energy: -0.011 local terms energy: -80.743911 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -10.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -165.503978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.503978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.503978 (E_RNA) where: Base-Base interactions energy: -85.345 where: short stacking energy: -56.451 Base-Backbone interact. energy: -0.723 local terms energy: -79.436105 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -12.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -166.176151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.176151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.176151 (E_RNA) where: Base-Base interactions energy: -92.523 where: short stacking energy: -54.398 Base-Backbone interact. energy: -0.028 local terms energy: -73.624791 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -8.827 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: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -155.946665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.946665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.053132 (E_RNA) where: Base-Base interactions energy: -83.049 where: short stacking energy: -51.102 Base-Backbone interact. energy: -0.070 local terms energy: -72.933908 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -12.229 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -10.780 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -157.213153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.213153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.394304 (E_RNA) where: Base-Base interactions energy: -73.715 where: short stacking energy: -44.870 Base-Backbone interact. energy: -0.814 local terms energy: -82.865643 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -13.029 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -137.344552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.344552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.460156 (E_RNA) where: Base-Base interactions energy: -68.870 where: short stacking energy: -43.257 Base-Backbone interact. energy: -0.355 local terms energy: -68.234421 where: bonds (distance) C4'-P energy: -10.465 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -9.025 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -248.203408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.203408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.245391 (E_RNA) where: Base-Base interactions energy: -141.011 where: short stacking energy: -96.736 Base-Backbone interact. energy: -0.073 local terms energy: -107.160851 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -27.703 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -220.575991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.575991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.675296 (E_RNA) where: Base-Base interactions energy: -125.991 where: short stacking energy: -84.916 Base-Backbone interact. energy: 0.759 local terms energy: -95.443321 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -219.762829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.762829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.775209 (E_RNA) where: Base-Base interactions energy: -121.349 where: short stacking energy: -83.093 Base-Backbone interact. energy: -0.017 local terms energy: -98.408597 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -20.602 Dist. restrs. and SS energy: 0.012 (S_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: -191.249361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.249361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.270257 (E_RNA) where: Base-Base interactions energy: -99.705 where: short stacking energy: -55.078 Base-Backbone interact. energy: -0.413 local terms energy: -91.152272 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -13.458 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -186.360864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.360864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.360864 (E_RNA) where: Base-Base interactions energy: -108.167 where: short stacking energy: -65.609 Base-Backbone interact. energy: 1.024 local terms energy: -79.218158 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -14.502 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: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -162.612414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.612414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.780432 (E_RNA) where: Base-Base interactions energy: -82.273 where: short stacking energy: -53.642 Base-Backbone interact. energy: -0.021 local terms energy: -80.486666 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -10.257 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -150.155269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.155269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.176948 (E_RNA) where: Base-Base interactions energy: -72.197 where: short stacking energy: -48.799 Base-Backbone interact. energy: -0.160 local terms energy: -77.819638 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -12.846 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -12.134 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -150.254340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.254340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.497314 (E_RNA) where: Base-Base interactions energy: -73.944 where: short stacking energy: -53.884 Base-Backbone interact. energy: -0.390 local terms energy: -76.163218 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -7.744 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -138.436865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.436865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.441335 (E_RNA) where: Base-Base interactions energy: -68.162 where: short stacking energy: -42.197 Base-Backbone interact. energy: 0.844 local terms energy: -71.122721 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -5.300 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -143.934252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.934252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.040273 (E_RNA) where: Base-Base interactions energy: -81.094 where: short stacking energy: -39.964 Base-Backbone interact. energy: -0.198 local terms energy: -62.748409 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -5.059 tors. eta vs tors. theta energy: -8.865 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -219.735690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.735690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.735690 (E_RNA) where: Base-Base interactions energy: -129.262 where: short stacking energy: -83.261 Base-Backbone interact. energy: -0.223 local terms energy: -90.250667 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -235.655160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.655160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.776469 (E_RNA) where: Base-Base interactions energy: -129.516 where: short stacking energy: -84.637 Base-Backbone interact. energy: -0.044 local terms energy: -106.216007 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -211.026313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.026313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.081286 (E_RNA) where: Base-Base interactions energy: -117.337 where: short stacking energy: -75.647 Base-Backbone interact. energy: -0.185 local terms energy: -93.559997 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -17.848 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -182.175350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.175350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.175350 (E_RNA) where: Base-Base interactions energy: -97.687 where: short stacking energy: -58.524 Base-Backbone interact. energy: 0.222 local terms energy: -84.711009 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -14.917 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -180.039397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.039397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.118176 (E_RNA) where: Base-Base interactions energy: -99.674 where: short stacking energy: -57.819 Base-Backbone interact. energy: -0.083 local terms energy: -80.361509 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -11.574 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -149.288861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.288861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.511709 (E_RNA) where: Base-Base interactions energy: -76.950 where: short stacking energy: -45.605 Base-Backbone interact. energy: -0.174 local terms energy: -72.387460 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -5.087 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -155.439213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.439213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.439213 (E_RNA) where: Base-Base interactions energy: -81.846 where: short stacking energy: -57.416 Base-Backbone interact. energy: -0.081 local terms energy: -73.512394 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -7.493 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -16.469 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -163.565175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.565175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.586822 (E_RNA) where: Base-Base interactions energy: -84.375 where: short stacking energy: -56.826 Base-Backbone interact. energy: -0.305 local terms energy: -78.907113 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -14.895 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -150.899464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.899464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.899464 (E_RNA) where: Base-Base interactions energy: -79.161 where: short stacking energy: -45.730 Base-Backbone interact. energy: -0.278 local terms energy: -71.459961 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -7.580 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: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -142.621254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.621254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.687318 (E_RNA) where: Base-Base interactions energy: -75.222 where: short stacking energy: -45.112 Base-Backbone interact. energy: 2.203 local terms energy: -69.668389 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -2.603 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -234.175249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.175249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.313557 (E_RNA) where: Base-Base interactions energy: -133.819 where: short stacking energy: -92.654 Base-Backbone interact. energy: -0.466 local terms energy: -100.028288 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -24.764 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -205.277912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.277912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.277912 (E_RNA) where: Base-Base interactions energy: -105.793 where: short stacking energy: -71.726 Base-Backbone interact. energy: -0.025 local terms energy: -99.460286 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -17.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -204.800954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.800954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.800954 (E_RNA) where: Base-Base interactions energy: -116.454 where: short stacking energy: -72.825 Base-Backbone interact. energy: -0.309 local terms energy: -88.038367 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -15.185 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: 319 Temperature: 1.050000 Total energy: -190.509563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.509563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.854097 (E_RNA) where: Base-Base interactions energy: -108.882 where: short stacking energy: -53.203 Base-Backbone interact. energy: -0.084 local terms energy: -81.888097 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -17.261 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -190.431201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.431201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.543046 (E_RNA) where: Base-Base interactions energy: -102.633 where: short stacking energy: -67.580 Base-Backbone interact. energy: -0.038 local terms energy: -87.872059 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -16.137 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -150.900922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.900922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.900922 (E_RNA) where: Base-Base interactions energy: -84.574 where: short stacking energy: -36.348 Base-Backbone interact. energy: -0.320 local terms energy: -66.007244 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: 3.269 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: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -168.535974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.535974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.590899 (E_RNA) where: Base-Base interactions energy: -94.599 where: short stacking energy: -56.863 Base-Backbone interact. energy: -0.121 local terms energy: -73.871120 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -13.721 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -146.511670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.511670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.511670 (E_RNA) where: Base-Base interactions energy: -72.157 where: short stacking energy: -38.070 Base-Backbone interact. energy: -0.524 local terms energy: -73.831200 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -4.741 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: 319 Temperature: 1.300000 Total energy: -140.297793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.297793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.676901 (E_RNA) where: Base-Base interactions energy: -62.855 where: short stacking energy: -32.606 Base-Backbone interact. energy: -0.430 local terms energy: -77.391404 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -6.253 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -139.610211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.610211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.610211 (E_RNA) where: Base-Base interactions energy: -75.379 where: short stacking energy: -37.979 Base-Backbone interact. energy: -0.160 local terms energy: -64.071254 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -6.931 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -223.272975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.272975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.293210 (E_RNA) where: Base-Base interactions energy: -119.056 where: short stacking energy: -84.153 Base-Backbone interact. energy: -0.355 local terms energy: -103.882445 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -23.651 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -226.304251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.304251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.357008 (E_RNA) where: Base-Base interactions energy: -127.277 where: short stacking energy: -82.830 Base-Backbone interact. energy: -0.221 local terms energy: -98.858689 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -21.718 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -209.648809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.648809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.648809 (E_RNA) where: Base-Base interactions energy: -120.343 where: short stacking energy: -74.485 Base-Backbone interact. energy: -0.057 local terms energy: -89.248708 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -20.779 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: 320 Temperature: 1.050000 Total energy: -212.147394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.147394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.200329 (E_RNA) where: Base-Base interactions energy: -120.218 where: short stacking energy: -79.936 Base-Backbone interact. energy: -0.538 local terms energy: -91.445028 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -19.203 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -176.511871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.511871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.561941 (E_RNA) where: Base-Base interactions energy: -86.311 where: short stacking energy: -54.936 Base-Backbone interact. energy: -0.164 local terms energy: -90.086973 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -11.486 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -188.468837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.468837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.480026 (E_RNA) where: Base-Base interactions energy: -105.478 where: short stacking energy: -57.707 Base-Backbone interact. energy: -0.644 local terms energy: -82.357487 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -13.632 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -164.034537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.034537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.034537 (E_RNA) where: Base-Base interactions energy: -102.932 where: short stacking energy: -61.866 Base-Backbone interact. energy: 0.043 local terms energy: -61.144961 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -10.802 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -7.368 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: 320 Temperature: 1.250000 Total energy: -147.402589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.402589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.487670 (E_RNA) where: Base-Base interactions energy: -76.865 where: short stacking energy: -47.112 Base-Backbone interact. energy: 0.080 local terms energy: -70.702750 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -5.323 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -143.192742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.192742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.211685 (E_RNA) where: Base-Base interactions energy: -73.688 where: short stacking energy: -43.413 Base-Backbone interact. energy: -0.447 local terms energy: -69.076114 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -6.613 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -135.177339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.177339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.239887 (E_RNA) where: Base-Base interactions energy: -74.481 where: short stacking energy: -44.286 Base-Backbone interact. energy: 1.351 local terms energy: -62.109796 where: bonds (distance) C4'-P energy: -9.128 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -2.337 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -227.676623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.676623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.749998 (E_RNA) where: Base-Base interactions energy: -129.519 where: short stacking energy: -95.951 Base-Backbone interact. energy: -0.007 local terms energy: -98.224386 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -27.674 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -205.807115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.807115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.890541 (E_RNA) where: Base-Base interactions energy: -111.054 where: short stacking energy: -64.457 Base-Backbone interact. energy: -0.129 local terms energy: -94.706964 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -15.908 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -221.649625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.649625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.697015 (E_RNA) where: Base-Base interactions energy: -121.203 where: short stacking energy: -69.672 Base-Backbone interact. energy: -0.278 local terms energy: -100.215776 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -19.978 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -205.569072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.569072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.623405 (E_RNA) where: Base-Base interactions energy: -112.265 where: short stacking energy: -74.378 Base-Backbone interact. energy: -0.372 local terms energy: -92.986358 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -183.215326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.215326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.295069 (E_RNA) where: Base-Base interactions energy: -99.000 where: short stacking energy: -52.568 Base-Backbone interact. energy: -0.104 local terms energy: -84.191680 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -9.112 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -183.892428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.892428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.892428 (E_RNA) where: Base-Base interactions energy: -104.817 where: short stacking energy: -60.093 Base-Backbone interact. energy: -0.238 local terms energy: -78.836873 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -15.762 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: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -173.608650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.608650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.815534 (E_RNA) where: Base-Base interactions energy: -94.918 where: short stacking energy: -56.310 Base-Backbone interact. energy: -1.195 local terms energy: -77.702182 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -12.620 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -148.927477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.927477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.094651 (E_RNA) where: Base-Base interactions energy: -79.430 where: short stacking energy: -43.985 Base-Backbone interact. energy: -0.153 local terms energy: -69.511630 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -11.659 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -11.595 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -132.946097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.946097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.954839 (E_RNA) where: Base-Base interactions energy: -68.161 where: short stacking energy: -38.966 Base-Backbone interact. energy: 0.279 local terms energy: -65.072764 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -4.899 tors. eta vs tors. theta energy: -12.775 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -136.894159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.894159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.899445 (E_RNA) where: Base-Base interactions energy: -57.569 where: short stacking energy: -31.729 Base-Backbone interact. energy: 0.499 local terms energy: -79.829657 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -4.712 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -253.078191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.078191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.078191 (E_RNA) where: Base-Base interactions energy: -147.489 where: short stacking energy: -99.893 Base-Backbone interact. energy: -0.003 local terms energy: -105.585835 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -28.465 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: 322 Temperature: 0.950000 Total energy: -200.481740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.481740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.499129 (E_RNA) where: Base-Base interactions energy: -111.084 where: short stacking energy: -77.050 Base-Backbone interact. energy: -0.054 local terms energy: -89.360892 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -20.009 Dist. restrs. and SS energy: 0.017 (S_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: 322 Temperature: 1.000000 Total energy: -208.430152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.430152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.462415 (E_RNA) where: Base-Base interactions energy: -111.757 where: short stacking energy: -72.342 Base-Backbone interact. energy: 0.209 local terms energy: -96.914760 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -190.065051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.065051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.092822 (E_RNA) where: Base-Base interactions energy: -108.643 where: short stacking energy: -64.776 Base-Backbone interact. energy: 0.089 local terms energy: -81.538690 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -15.337 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -196.896913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.896913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.896913 (E_RNA) where: Base-Base interactions energy: -106.516 where: short stacking energy: -55.493 Base-Backbone interact. energy: -0.112 local terms energy: -90.268876 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -10.725 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: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -165.546490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.546490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.564358 (E_RNA) where: Base-Base interactions energy: -93.216 where: short stacking energy: -52.906 Base-Backbone interact. energy: -0.063 local terms energy: -72.284554 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -8.765 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -164.684966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.684966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.710288 (E_RNA) where: Base-Base interactions energy: -88.792 where: short stacking energy: -56.895 Base-Backbone interact. energy: -0.634 local terms energy: -75.284006 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -12.974 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -149.646254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.646254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.646254 (E_RNA) where: Base-Base interactions energy: -80.272 where: short stacking energy: -48.336 Base-Backbone interact. energy: -0.255 local terms energy: -69.119533 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -9.776 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: 322 Temperature: 1.300000 Total energy: -150.974556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.974556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.027937 (E_RNA) where: Base-Base interactions energy: -69.840 where: short stacking energy: -41.552 Base-Backbone interact. energy: -0.239 local terms energy: -80.949074 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -7.444 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -145.338116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.338116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.342811 (E_RNA) where: Base-Base interactions energy: -74.029 where: short stacking energy: -45.883 Base-Backbone interact. energy: -0.127 local terms energy: -71.185941 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -8.648 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -244.517156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.517156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.523087 (E_RNA) where: Base-Base interactions energy: -138.038 where: short stacking energy: -95.554 Base-Backbone interact. energy: -0.101 local terms energy: -106.384533 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -28.814 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -210.498876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.498876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.512182 (E_RNA) where: Base-Base interactions energy: -115.783 where: short stacking energy: -72.753 Base-Backbone interact. energy: -0.531 local terms energy: -94.197782 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -213.873323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.873323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.008345 (E_RNA) where: Base-Base interactions energy: -113.672 where: short stacking energy: -70.081 Base-Backbone interact. energy: -0.157 local terms energy: -100.179005 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -17.627 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -196.539550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.539550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.539550 (E_RNA) where: Base-Base interactions energy: -106.872 where: short stacking energy: -66.847 Base-Backbone interact. energy: 1.060 local terms energy: -90.727961 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -15.539 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: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -182.284952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.284952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.284952 (E_RNA) where: Base-Base interactions energy: -91.092 where: short stacking energy: -58.554 Base-Backbone interact. energy: -0.170 local terms energy: -91.022440 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -13.279 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: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -178.878802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.878802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.973998 (E_RNA) where: Base-Base interactions energy: -88.621 where: short stacking energy: -50.204 Base-Backbone interact. energy: -0.314 local terms energy: -90.038937 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -14.404 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -157.986688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.986688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.089179 (E_RNA) where: Base-Base interactions energy: -77.409 where: short stacking energy: -52.407 Base-Backbone interact. energy: -0.268 local terms energy: -80.412055 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -12.360 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -156.297994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.297994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.455630 (E_RNA) where: Base-Base interactions energy: -72.211 where: short stacking energy: -49.717 Base-Backbone interact. energy: -0.687 local terms energy: -83.557280 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -14.405 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -151.677771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.677771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.691213 (E_RNA) where: Base-Base interactions energy: -78.713 where: short stacking energy: -47.715 Base-Backbone interact. energy: 1.665 local terms energy: -74.643393 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -10.002 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -140.366808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.366808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.505695 (E_RNA) where: Base-Base interactions energy: -63.890 where: short stacking energy: -35.928 Base-Backbone interact. energy: -0.414 local terms energy: -76.201822 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -4.988 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -238.777163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.777163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.777163 (E_RNA) where: Base-Base interactions energy: -133.259 where: short stacking energy: -89.058 Base-Backbone interact. energy: -0.071 local terms energy: -105.446986 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -26.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -211.186857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.186857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.188974 (E_RNA) where: Base-Base interactions energy: -121.879 where: short stacking energy: -77.099 Base-Backbone interact. energy: -0.011 local terms energy: -89.298307 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -16.809 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -188.920953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.920953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.920953 (E_RNA) where: Base-Base interactions energy: -108.451 where: short stacking energy: -69.102 Base-Backbone interact. energy: 1.412 local terms energy: -81.881979 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -13.195 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: 324 Temperature: 1.050000 Total energy: -209.612050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.612050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.034095 (E_RNA) where: Base-Base interactions energy: -122.704 where: short stacking energy: -78.645 Base-Backbone interact. energy: -0.139 local terms energy: -87.190833 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -182.177003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.177003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.177003 (E_RNA) where: Base-Base interactions energy: -106.448 where: short stacking energy: -62.584 Base-Backbone interact. energy: 1.628 local terms energy: -77.356149 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -10.980 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: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -176.355529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.355529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.543401 (E_RNA) where: Base-Base interactions energy: -94.154 where: short stacking energy: -50.347 Base-Backbone interact. energy: -0.410 local terms energy: -81.979303 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -11.412 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -160.748838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.748838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.794503 (E_RNA) where: Base-Base interactions energy: -75.782 where: short stacking energy: -49.139 Base-Backbone interact. energy: -0.118 local terms energy: -84.894737 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -11.804 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -137.625048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.625048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.660670 (E_RNA) where: Base-Base interactions energy: -61.717 where: short stacking energy: -31.923 Base-Backbone interact. energy: -0.379 local terms energy: -75.564560 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -3.846 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -139.071893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.071893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.071893 (E_RNA) where: Base-Base interactions energy: -64.958 where: short stacking energy: -39.105 Base-Backbone interact. energy: 0.461 local terms energy: -74.574832 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -9.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -133.642165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.642165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.702873 (E_RNA) where: Base-Base interactions energy: -64.694 where: short stacking energy: -37.519 Base-Backbone interact. energy: 0.684 local terms energy: -69.692699 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -1.726 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -241.360639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.360639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.369543 (E_RNA) where: Base-Base interactions energy: -133.452 where: short stacking energy: -86.956 Base-Backbone interact. energy: -0.010 local terms energy: -107.907139 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -226.295116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.295116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.347334 (E_RNA) where: Base-Base interactions energy: -126.104 where: short stacking energy: -85.150 Base-Backbone interact. energy: -0.045 local terms energy: -100.198220 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -24.723 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -169.722272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.722272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.799989 (E_RNA) where: Base-Base interactions energy: -78.616 where: short stacking energy: -47.866 Base-Backbone interact. energy: -0.238 local terms energy: -90.945791 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -11.089 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -211.156095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.156095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.175366 (E_RNA) where: Base-Base interactions energy: -114.386 where: short stacking energy: -64.423 Base-Backbone interact. energy: -0.107 local terms energy: -96.681950 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -22.833 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -185.179385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.179385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.180753 (E_RNA) where: Base-Base interactions energy: -96.161 where: short stacking energy: -62.149 Base-Backbone interact. energy: -0.580 local terms energy: -88.438841 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -14.504 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -169.822363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.822363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.822363 (E_RNA) where: Base-Base interactions energy: -91.866 where: short stacking energy: -59.174 Base-Backbone interact. energy: -0.056 local terms energy: -77.900867 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -5.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -172.027601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.027601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.031093 (E_RNA) where: Base-Base interactions energy: -92.640 where: short stacking energy: -58.871 Base-Backbone interact. energy: -0.274 local terms energy: -79.117387 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -14.083 Dist. restrs. and SS energy: 0.003 (S_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: 325 Temperature: 1.250000 Total energy: -152.271919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.271919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.352826 (E_RNA) where: Base-Base interactions energy: -70.728 where: short stacking energy: -43.561 Base-Backbone interact. energy: -0.208 local terms energy: -81.417011 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -7.068 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -140.838136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.838136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.854113 (E_RNA) where: Base-Base interactions energy: -64.774 where: short stacking energy: -43.807 Base-Backbone interact. energy: -0.183 local terms energy: -75.897349 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -5.698 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -133.633074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.633074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.962198 (E_RNA) where: Base-Base interactions energy: -64.931 where: short stacking energy: -43.460 Base-Backbone interact. energy: 1.148 local terms energy: -70.179765 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -4.150 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -247.109560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.109560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.109560 (E_RNA) where: Base-Base interactions energy: -146.046 where: short stacking energy: -99.656 Base-Backbone interact. energy: -0.092 local terms energy: -100.971277 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -29.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -218.882656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.882656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.933024 (E_RNA) where: Base-Base interactions energy: -122.915 where: short stacking energy: -86.048 Base-Backbone interact. energy: -0.004 local terms energy: -96.014728 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -21.770 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -200.384620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.384620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.409106 (E_RNA) where: Base-Base interactions energy: -103.539 where: short stacking energy: -71.852 Base-Backbone interact. energy: -0.140 local terms energy: -96.729991 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -19.584 Dist. restrs. and SS energy: 0.024 (S_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: 326 Temperature: 1.050000 Total energy: -186.829438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.829438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.875631 (E_RNA) where: Base-Base interactions energy: -92.991 where: short stacking energy: -54.265 Base-Backbone interact. energy: -0.030 local terms energy: -93.854712 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -14.628 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -182.659082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.659082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.844994 (E_RNA) where: Base-Base interactions energy: -100.778 where: short stacking energy: -61.365 Base-Backbone interact. energy: -0.023 local terms energy: -82.043851 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -18.355 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -164.143013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.143013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.193486 (E_RNA) where: Base-Base interactions energy: -84.990 where: short stacking energy: -57.714 Base-Backbone interact. energy: -0.131 local terms energy: -79.072502 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -11.807 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -158.704853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.704853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.704853 (E_RNA) where: Base-Base interactions energy: -80.451 where: short stacking energy: -53.679 Base-Backbone interact. energy: -0.128 local terms energy: -78.125541 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -7.635 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: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -166.705509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.705509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.705509 (E_RNA) where: Base-Base interactions energy: -84.775 where: short stacking energy: -58.383 Base-Backbone interact. energy: -0.455 local terms energy: -81.475775 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -10.337 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: 326 Temperature: 1.300000 Total energy: -150.935979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.935979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.935979 (E_RNA) where: Base-Base interactions energy: -78.269 where: short stacking energy: -37.678 Base-Backbone interact. energy: 0.268 local terms energy: -72.934757 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -4.922 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: 326 Temperature: 1.350000 Total energy: -150.078968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.078968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.125085 (E_RNA) where: Base-Base interactions energy: -84.255 where: short stacking energy: -39.375 Base-Backbone interact. energy: -0.095 local terms energy: -65.775389 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -5.917 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -4.931 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -247.746074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.746074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.746423 (E_RNA) where: Base-Base interactions energy: -136.010 where: short stacking energy: -95.762 Base-Backbone interact. energy: 0.543 local terms energy: -112.279755 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -27.943 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: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -212.397396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.397396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.405198 (E_RNA) where: Base-Base interactions energy: -123.553 where: short stacking energy: -76.452 Base-Backbone interact. energy: -0.141 local terms energy: -88.711307 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -16.247 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -193.805791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.805791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.955330 (E_RNA) where: Base-Base interactions energy: -102.327 where: short stacking energy: -66.953 Base-Backbone interact. energy: -0.186 local terms energy: -91.441874 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -10.773 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -186.141186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.141186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.147114 (E_RNA) where: Base-Base interactions energy: -101.344 where: short stacking energy: -58.520 Base-Backbone interact. energy: -0.237 local terms energy: -84.566126 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -11.245 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -186.589921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.589921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.589921 (E_RNA) where: Base-Base interactions energy: -93.675 where: short stacking energy: -60.220 Base-Backbone interact. energy: -0.155 local terms energy: -92.760002 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -14.470 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: 327 Temperature: 1.150000 Total energy: -166.975712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.975712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.989408 (E_RNA) where: Base-Base interactions energy: -91.462 where: short stacking energy: -56.377 Base-Backbone interact. energy: -0.382 local terms energy: -75.145213 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -5.647 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -170.318989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.318989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.337231 (E_RNA) where: Base-Base interactions energy: -91.517 where: short stacking energy: -59.702 Base-Backbone interact. energy: -0.130 local terms energy: -78.690114 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -13.869 Dist. restrs. and SS energy: 0.018 (S_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: 327 Temperature: 1.250000 Total energy: -153.341108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.341108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.349638 (E_RNA) where: Base-Base interactions energy: -86.965 where: short stacking energy: -50.131 Base-Backbone interact. energy: 2.224 local terms energy: -68.608574 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -9.284 Dist. restrs. and SS energy: 0.009 (S_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: 327 Temperature: 1.300000 Total energy: -142.978519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.978519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.978519 (E_RNA) where: Base-Base interactions energy: -69.889 where: short stacking energy: -38.621 Base-Backbone interact. energy: -0.789 local terms energy: -72.300519 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -9.865 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: 327 Temperature: 1.350000 Total energy: -138.832325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.832325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.832325 (E_RNA) where: Base-Base interactions energy: -66.719 where: short stacking energy: -33.442 Base-Backbone interact. energy: -0.281 local terms energy: -71.832367 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -6.537 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: 328 Temperature: 0.900000 Total energy: -223.002719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.002719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.044471 (E_RNA) where: Base-Base interactions energy: -122.842 where: short stacking energy: -83.091 Base-Backbone interact. energy: 1.265 local terms energy: -101.467978 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -227.139227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.139227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.147112 (E_RNA) where: Base-Base interactions energy: -123.465 where: short stacking energy: -85.117 Base-Backbone interact. energy: 0.301 local terms energy: -103.983639 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -21.120 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -217.127049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.127049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.171945 (E_RNA) where: Base-Base interactions energy: -125.890 where: short stacking energy: -79.633 Base-Backbone interact. energy: -0.227 local terms energy: -91.054931 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -20.060 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -205.123088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.123088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.123088 (E_RNA) where: Base-Base interactions energy: -112.238 where: short stacking energy: -75.476 Base-Backbone interact. energy: -0.014 local terms energy: -92.871432 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -20.637 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: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -180.774951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.774951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.774951 (E_RNA) where: Base-Base interactions energy: -101.441 where: short stacking energy: -59.098 Base-Backbone interact. energy: -0.012 local terms energy: -79.321446 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -9.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -180.575279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.575279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.575279 (E_RNA) where: Base-Base interactions energy: -95.415 where: short stacking energy: -59.810 Base-Backbone interact. energy: -0.091 local terms energy: -85.068737 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -11.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -170.995452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.995452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.995712 (E_RNA) where: Base-Base interactions energy: -100.387 where: short stacking energy: -58.536 Base-Backbone interact. energy: -0.039 local terms energy: -70.569358 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -11.182 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -14.563 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: 328 Temperature: 1.250000 Total energy: -150.899607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.899607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.322166 (E_RNA) where: Base-Base interactions energy: -78.266 where: short stacking energy: -50.195 Base-Backbone interact. energy: -0.333 local terms energy: -72.722682 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -3.610 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -156.281647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.281647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.536604 (E_RNA) where: Base-Base interactions energy: -77.254 where: short stacking energy: -51.220 Base-Backbone interact. energy: -0.262 local terms energy: -79.020570 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -7.404 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -151.143112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.143112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.182966 (E_RNA) where: Base-Base interactions energy: -83.310 where: short stacking energy: -50.516 Base-Backbone interact. energy: 0.489 local terms energy: -68.361992 where: bonds (distance) C4'-P energy: -7.336 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -8.568 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -221.579716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.579716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.581770 (E_RNA) where: Base-Base interactions energy: -122.809 where: short stacking energy: -82.015 Base-Backbone interact. energy: -0.015 local terms energy: -98.758302 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -214.676447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.676447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.704091 (E_RNA) where: Base-Base interactions energy: -116.453 where: short stacking energy: -77.042 Base-Backbone interact. energy: -0.092 local terms energy: -98.158671 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -24.879 Dist. restrs. and SS energy: 0.028 (S_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: 329 Temperature: 1.000000 Total energy: -224.087750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.087750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.128076 (E_RNA) where: Base-Base interactions energy: -130.136 where: short stacking energy: -83.757 Base-Backbone interact. energy: -0.005 local terms energy: -93.987117 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -23.379 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -198.465448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.465448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.472863 (E_RNA) where: Base-Base interactions energy: -110.516 where: short stacking energy: -62.952 Base-Backbone interact. energy: 0.263 local terms energy: -88.219962 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -17.604 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -186.248650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.248650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.258408 (E_RNA) where: Base-Base interactions energy: -102.212 where: short stacking energy: -57.911 Base-Backbone interact. energy: 0.643 local terms energy: -84.689095 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -11.305 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -171.795443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.795443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.803567 (E_RNA) where: Base-Base interactions energy: -92.172 where: short stacking energy: -56.907 Base-Backbone interact. energy: -0.106 local terms energy: -79.525870 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -8.933 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -150.736398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.736398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.736398 (E_RNA) where: Base-Base interactions energy: -70.964 where: short stacking energy: -47.635 Base-Backbone interact. energy: 1.572 local terms energy: -81.343915 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -8.790 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: 329 Temperature: 1.250000 Total energy: -142.188952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.188952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.188952 (E_RNA) where: Base-Base interactions energy: -67.357 where: short stacking energy: -35.052 Base-Backbone interact. energy: -0.368 local terms energy: -74.464697 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -1.900 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: 329 Temperature: 1.300000 Total energy: -161.596479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.596479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.617467 (E_RNA) where: Base-Base interactions energy: -89.582 where: short stacking energy: -58.540 Base-Backbone interact. energy: -0.539 local terms energy: -71.497425 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: -7.066 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -139.141694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.141694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.156723 (E_RNA) where: Base-Base interactions energy: -74.180 where: short stacking energy: -37.308 Base-Backbone interact. energy: 0.077 local terms energy: -65.053740 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -0.709 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -241.004303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.004303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.051509 (E_RNA) where: Base-Base interactions energy: -132.737 where: short stacking energy: -94.995 Base-Backbone interact. energy: 0.336 local terms energy: -108.649813 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -25.021 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -219.803893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.803893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.838950 (E_RNA) where: Base-Base interactions energy: -120.231 where: short stacking energy: -81.352 Base-Backbone interact. energy: -0.113 local terms energy: -99.495116 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -207.413695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.413695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.413695 (E_RNA) where: Base-Base interactions energy: -114.322 where: short stacking energy: -69.773 Base-Backbone interact. energy: -0.185 local terms energy: -92.906800 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -15.927 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: 330 Temperature: 1.050000 Total energy: -213.650792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.650792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.650792 (E_RNA) where: Base-Base interactions energy: -123.405 where: short stacking energy: -82.549 Base-Backbone interact. energy: -0.247 local terms energy: -89.998265 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -21.247 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: 330 Temperature: 1.100000 Total energy: -194.667686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.667686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.734024 (E_RNA) where: Base-Base interactions energy: -113.530 where: short stacking energy: -68.522 Base-Backbone interact. energy: -0.072 local terms energy: -81.131792 where: bonds (distance) C4'-P energy: -10.238 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -18.605 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -155.840073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.840073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.872161 (E_RNA) where: Base-Base interactions energy: -76.267 where: short stacking energy: -46.599 Base-Backbone interact. energy: 0.060 local terms energy: -79.665437 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -10.787 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -159.348003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.348003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.348003 (E_RNA) where: Base-Base interactions energy: -80.707 where: short stacking energy: -48.229 Base-Backbone interact. energy: -0.047 local terms energy: -78.593684 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -8.551 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: 330 Temperature: 1.250000 Total energy: -144.352005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.352005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.352005 (E_RNA) where: Base-Base interactions energy: -89.396 where: short stacking energy: -46.818 Base-Backbone interact. energy: -0.247 local terms energy: -54.709407 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -10.817 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: 2.958 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: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -141.158130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.158130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.233179 (E_RNA) where: Base-Base interactions energy: -70.651 where: short stacking energy: -47.134 Base-Backbone interact. energy: -0.077 local terms energy: -70.505485 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -12.847 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -3.376 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -148.186687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.186687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.317069 (E_RNA) where: Base-Base interactions energy: -64.104 where: short stacking energy: -41.956 Base-Backbone interact. energy: -0.242 local terms energy: -83.970888 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -8.248 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -217.679332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.679332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.679332 (E_RNA) where: Base-Base interactions energy: -116.084 where: short stacking energy: -80.573 Base-Backbone interact. energy: -0.142 local terms energy: -101.453802 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -19.226 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: 331 Temperature: 0.950000 Total energy: -223.584798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.584798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.905992 (E_RNA) where: Base-Base interactions energy: -127.752 where: short stacking energy: -80.870 Base-Backbone interact. energy: 2.184 local terms energy: -98.338218 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -207.535037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.535037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.535037 (E_RNA) where: Base-Base interactions energy: -118.129 where: short stacking energy: -75.735 Base-Backbone interact. energy: -0.077 local terms energy: -89.328857 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -19.511 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: 331 Temperature: 1.050000 Total energy: -202.986550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.986550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.992339 (E_RNA) where: Base-Base interactions energy: -116.328 where: short stacking energy: -73.322 Base-Backbone interact. energy: -0.126 local terms energy: -86.537988 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -18.443 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -196.751609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.751609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.872908 (E_RNA) where: Base-Base interactions energy: -104.611 where: short stacking energy: -65.134 Base-Backbone interact. energy: -0.079 local terms energy: -92.183544 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -17.750 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -163.966749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.966749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.010369 (E_RNA) where: Base-Base interactions energy: -82.025 where: short stacking energy: -57.595 Base-Backbone interact. energy: -0.369 local terms energy: -81.616028 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -11.157 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -155.485334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.485334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.697034 (E_RNA) where: Base-Base interactions energy: -85.304 where: short stacking energy: -61.851 Base-Backbone interact. energy: -0.224 local terms energy: -70.169000 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -5.021 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -160.782761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.782761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.068620 (E_RNA) where: Base-Base interactions energy: -86.629 where: short stacking energy: -55.457 Base-Backbone interact. energy: -0.345 local terms energy: -74.094824 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -6.361 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -12.203 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -140.449358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.449358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.463737 (E_RNA) where: Base-Base interactions energy: -72.337 where: short stacking energy: -36.734 Base-Backbone interact. energy: -0.868 local terms energy: -67.258586 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -4.219 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -148.112874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.112874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.181807 (E_RNA) where: Base-Base interactions energy: -70.065 where: short stacking energy: -41.759 Base-Backbone interact. energy: -0.370 local terms energy: -77.746822 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -8.593 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -230.391768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.391768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.391768 (E_RNA) where: Base-Base interactions energy: -134.710 where: short stacking energy: -90.152 Base-Backbone interact. energy: -0.111 local terms energy: -95.571246 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -25.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -228.818342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.818342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.818342 (E_RNA) where: Base-Base interactions energy: -124.275 where: short stacking energy: -78.426 Base-Backbone interact. energy: -0.745 local terms energy: -103.798239 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -22.916 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: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -208.019494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.019494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.024453 (E_RNA) where: Base-Base interactions energy: -122.901 where: short stacking energy: -79.020 Base-Backbone interact. energy: 0.084 local terms energy: -85.207763 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -18.621 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -203.548020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.548020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.584468 (E_RNA) where: Base-Base interactions energy: -112.006 where: short stacking energy: -75.189 Base-Backbone interact. energy: -0.026 local terms energy: -91.552374 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -17.685 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -184.775246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.775246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.786826 (E_RNA) where: Base-Base interactions energy: -95.106 where: short stacking energy: -57.013 Base-Backbone interact. energy: -0.259 local terms energy: -89.422100 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -16.579 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. 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: -185.722297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.722297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.781830 (E_RNA) where: Base-Base interactions energy: -99.300 where: short stacking energy: -62.477 Base-Backbone interact. energy: -0.189 local terms energy: -86.292475 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -15.576 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -169.003057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.003057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.088976 (E_RNA) where: Base-Base interactions energy: -94.375 where: short stacking energy: -63.755 Base-Backbone interact. energy: 1.628 local terms energy: -76.341155 where: bonds (distance) C4'-P energy: -11.694 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -12.559 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -169.222499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.222499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.586660 (E_RNA) where: Base-Base interactions energy: -90.174 where: short stacking energy: -53.705 Base-Backbone interact. energy: 0.491 local terms energy: -79.902831 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -12.993 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -147.827716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.827716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.836211 (E_RNA) where: Base-Base interactions energy: -80.749 where: short stacking energy: -52.105 Base-Backbone interact. energy: -0.059 local terms energy: -67.028229 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -6.528 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -146.195336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.195336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.298908 (E_RNA) where: Base-Base interactions energy: -78.765 where: short stacking energy: -46.283 Base-Backbone interact. energy: 1.588 local terms energy: -69.121787 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: -13.032 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -229.159715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.159715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.159715 (E_RNA) where: Base-Base interactions energy: -131.478 where: short stacking energy: -89.473 Base-Backbone interact. energy: -0.021 local terms energy: -97.660584 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -20.753 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: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -211.747521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.747521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.747521 (E_RNA) where: Base-Base interactions energy: -124.863 where: short stacking energy: -79.670 Base-Backbone interact. energy: -0.032 local terms energy: -86.853367 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -13.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -211.659007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.659007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.659007 (E_RNA) where: Base-Base interactions energy: -125.353 where: short stacking energy: -73.370 Base-Backbone interact. energy: -0.003 local terms energy: -86.302469 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -17.886 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: 333 Temperature: 1.050000 Total energy: -200.434146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.434146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.434146 (E_RNA) where: Base-Base interactions energy: -117.826 where: short stacking energy: -71.267 Base-Backbone interact. energy: -0.155 local terms energy: -82.453262 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -5.458 tors. eta vs tors. theta energy: -20.350 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: 333 Temperature: 1.100000 Total energy: -195.855700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.855700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.866406 (E_RNA) where: Base-Base interactions energy: -108.309 where: short stacking energy: -65.464 Base-Backbone interact. energy: -0.122 local terms energy: -87.435374 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -14.535 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -166.101143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.101143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.201443 (E_RNA) where: Base-Base interactions energy: -85.053 where: short stacking energy: -53.345 Base-Backbone interact. energy: 0.535 local terms energy: -81.683681 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -9.735 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -184.821010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.821010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.821010 (E_RNA) where: Base-Base interactions energy: -108.423 where: short stacking energy: -62.590 Base-Backbone interact. energy: -0.104 local terms energy: -76.293929 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -13.354 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: 333 Temperature: 1.250000 Total energy: -173.722687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.722687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.730247 (E_RNA) where: Base-Base interactions energy: -98.801 where: short stacking energy: -54.136 Base-Backbone interact. energy: -0.326 local terms energy: -74.603252 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -7.337 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -152.269201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.269201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.269201 (E_RNA) where: Base-Base interactions energy: -83.616 where: short stacking energy: -45.863 Base-Backbone interact. energy: -0.253 local terms energy: -68.400274 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -2.758 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: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -131.368535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.368535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.400490 (E_RNA) where: Base-Base interactions energy: -70.995 where: short stacking energy: -41.088 Base-Backbone interact. energy: 0.965 local terms energy: -61.370955 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -11.240 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -3.579 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -221.354691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.354691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.410660 (E_RNA) where: Base-Base interactions energy: -123.576 where: short stacking energy: -83.036 Base-Backbone interact. energy: -0.182 local terms energy: -97.652682 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -18.217 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -219.424235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.424235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.424235 (E_RNA) where: Base-Base interactions energy: -119.391 where: short stacking energy: -79.709 Base-Backbone interact. energy: -0.044 local terms energy: -99.988854 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -18.706 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: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -201.277079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.277079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.486737 (E_RNA) where: Base-Base interactions energy: -106.357 where: short stacking energy: -64.057 Base-Backbone interact. energy: -0.137 local terms energy: -94.992687 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -17.154 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -209.518940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.518940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.519063 (E_RNA) where: Base-Base interactions energy: -125.279 where: short stacking energy: -70.526 Base-Backbone interact. energy: 1.595 local terms energy: -85.834814 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -14.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -209.515378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.515378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.515378 (E_RNA) where: Base-Base interactions energy: -118.101 where: short stacking energy: -73.801 Base-Backbone interact. energy: -0.095 local terms energy: -91.319018 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -23.267 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: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -156.133854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.133854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.270741 (E_RNA) where: Base-Base interactions energy: -88.474 where: short stacking energy: -54.011 Base-Backbone interact. energy: -0.727 local terms energy: -67.069939 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -5.918 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -168.491515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.491515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.565403 (E_RNA) where: Base-Base interactions energy: -92.128 where: short stacking energy: -60.647 Base-Backbone interact. energy: -0.282 local terms energy: -76.155466 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -14.414 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -146.364312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.364312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.364312 (E_RNA) where: Base-Base interactions energy: -85.002 where: short stacking energy: -49.632 Base-Backbone interact. energy: 1.260 local terms energy: -62.622334 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -8.236 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: 334 Temperature: 1.300000 Total energy: -145.267808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.267808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.425011 (E_RNA) where: Base-Base interactions energy: -80.119 where: short stacking energy: -47.448 Base-Backbone interact. energy: -0.145 local terms energy: -65.160736 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -6.150 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -134.060673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.060673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.090741 (E_RNA) where: Base-Base interactions energy: -72.354 where: short stacking energy: -42.935 Base-Backbone interact. energy: 1.472 local terms energy: -63.208670 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -8.727 Dist. restrs. and SS energy: 0.030 (S_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: 335 Temperature: 0.900000 Total energy: -224.361013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.361013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.361013 (E_RNA) where: Base-Base interactions energy: -128.079 where: short stacking energy: -89.241 Base-Backbone interact. energy: -0.759 local terms energy: -95.523149 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -17.488 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: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -213.237185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.237185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.269429 (E_RNA) where: Base-Base interactions energy: -110.137 where: short stacking energy: -75.559 Base-Backbone interact. energy: 0.647 local terms energy: -103.779270 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -21.612 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -215.152903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.152903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.183441 (E_RNA) where: Base-Base interactions energy: -122.782 where: short stacking energy: -84.065 Base-Backbone interact. energy: 0.001 local terms energy: -92.402548 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -20.231 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -190.179508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.179508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.179508 (E_RNA) where: Base-Base interactions energy: -105.659 where: short stacking energy: -66.383 Base-Backbone interact. energy: 0.268 local terms energy: -84.788142 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -195.491892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.491892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.491892 (E_RNA) where: Base-Base interactions energy: -115.063 where: short stacking energy: -63.409 Base-Backbone interact. energy: -0.118 local terms energy: -80.311170 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -11.258 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: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -186.007026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.007026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.025047 (E_RNA) where: Base-Base interactions energy: -98.184 where: short stacking energy: -55.170 Base-Backbone interact. energy: -0.054 local terms energy: -87.786767 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: 0.018 (S_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: 335 Temperature: 1.200000 Total energy: -171.482505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.482505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.532132 (E_RNA) where: Base-Base interactions energy: -98.082 where: short stacking energy: -56.244 Base-Backbone interact. energy: 1.390 local terms energy: -74.839755 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -9.105 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -161.779785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.779785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.314385 (E_RNA) where: Base-Base interactions energy: -85.530 where: short stacking energy: -47.121 Base-Backbone interact. energy: -0.252 local terms energy: -76.532421 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -12.407 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -8.929 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -147.652787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.652787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.652787 (E_RNA) where: Base-Base interactions energy: -78.970 where: short stacking energy: -49.753 Base-Backbone interact. energy: -0.484 local terms energy: -68.198418 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -9.346 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: 335 Temperature: 1.350000 Total energy: -133.181772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.181772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.321859 (E_RNA) where: Base-Base interactions energy: -64.034 where: short stacking energy: -36.973 Base-Backbone interact. energy: -0.933 local terms energy: -68.354789 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -5.384 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -222.707862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.707862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.711209 (E_RNA) where: Base-Base interactions energy: -127.084 where: short stacking energy: -82.931 Base-Backbone interact. energy: -0.278 local terms energy: -95.349385 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -18.889 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -223.426531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.426531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.426531 (E_RNA) where: Base-Base interactions energy: -126.759 where: short stacking energy: -81.234 Base-Backbone interact. energy: -0.070 local terms energy: -96.596910 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -23.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -214.808653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.808653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.808653 (E_RNA) where: Base-Base interactions energy: -123.408 where: short stacking energy: -76.118 Base-Backbone interact. energy: -0.216 local terms energy: -91.184821 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -18.440 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: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -203.906448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.906448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.967970 (E_RNA) where: Base-Base interactions energy: -113.136 where: short stacking energy: -67.166 Base-Backbone interact. energy: -0.292 local terms energy: -90.540117 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -18.219 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -175.862012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.862012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.862012 (E_RNA) where: Base-Base interactions energy: -87.856 where: short stacking energy: -59.038 Base-Backbone interact. energy: 0.547 local terms energy: -88.552591 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -16.558 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: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -165.799049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.799049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.852903 (E_RNA) where: Base-Base interactions energy: -89.297 where: short stacking energy: -56.889 Base-Backbone interact. energy: -1.226 local terms energy: -75.330098 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -8.243 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -161.684371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.684371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.687673 (E_RNA) where: Base-Base interactions energy: -92.881 where: short stacking energy: -56.103 Base-Backbone interact. energy: -0.123 local terms energy: -68.684178 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -11.301 Dist. restrs. and SS energy: 0.003 (S_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: 336 Temperature: 1.250000 Total energy: -150.973327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.973327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.973327 (E_RNA) where: Base-Base interactions energy: -70.094 where: short stacking energy: -44.431 Base-Backbone interact. energy: -0.229 local terms energy: -80.650791 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -12.857 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: 336 Temperature: 1.300000 Total energy: -157.915083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.915083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.937909 (E_RNA) where: Base-Base interactions energy: -88.860 where: short stacking energy: -42.753 Base-Backbone interact. energy: -0.272 local terms energy: -68.805899 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -12.782 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -5.165 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -151.771191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.771191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.775801 (E_RNA) where: Base-Base interactions energy: -78.050 where: short stacking energy: -49.099 Base-Backbone interact. energy: 0.405 local terms energy: -74.130858 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -4.874 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -213.911015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.911015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.911015 (E_RNA) where: Base-Base interactions energy: -114.874 where: short stacking energy: -80.488 Base-Backbone interact. energy: -0.732 local terms energy: -98.305189 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -18.333 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: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -227.753558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.753558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.753558 (E_RNA) where: Base-Base interactions energy: -121.698 where: short stacking energy: -83.548 Base-Backbone interact. energy: -0.063 local terms energy: -105.992532 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -27.100 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: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -212.422079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.422079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.505949 (E_RNA) where: Base-Base interactions energy: -112.722 where: short stacking energy: -72.295 Base-Backbone interact. energy: 1.092 local terms energy: -100.875642 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -22.359 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -204.926937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.926937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.936650 (E_RNA) where: Base-Base interactions energy: -113.914 where: short stacking energy: -70.571 Base-Backbone interact. energy: -0.204 local terms energy: -90.818209 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -19.331 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -197.866970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.866970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.866970 (E_RNA) where: Base-Base interactions energy: -101.840 where: short stacking energy: -63.254 Base-Backbone interact. energy: -0.209 local terms energy: -95.818068 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -20.817 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: 337 Temperature: 1.150000 Total energy: -182.722704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.722704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.722704 (E_RNA) where: Base-Base interactions energy: -95.739 where: short stacking energy: -62.043 Base-Backbone interact. energy: -0.290 local terms energy: -86.693390 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -11.482 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: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -158.249450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.249450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.256611 (E_RNA) where: Base-Base interactions energy: -83.458 where: short stacking energy: -55.564 Base-Backbone interact. energy: 0.000 local terms energy: -74.798911 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -8.875 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -152.897884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.897884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.010905 (E_RNA) where: Base-Base interactions energy: -71.780 where: short stacking energy: -42.700 Base-Backbone interact. energy: -0.370 local terms energy: -80.860793 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -13.392 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -152.740916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.740916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.740916 (E_RNA) where: Base-Base interactions energy: -79.617 where: short stacking energy: -50.500 Base-Backbone interact. energy: -0.082 local terms energy: -73.042887 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -8.146 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: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -136.283560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.283560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.380816 (E_RNA) where: Base-Base interactions energy: -71.191 where: short stacking energy: -38.077 Base-Backbone interact. energy: -0.427 local terms energy: -64.763240 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -5.483 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -218.887181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.887181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.887831 (E_RNA) where: Base-Base interactions energy: -123.731 where: short stacking energy: -80.037 Base-Backbone interact. energy: -0.200 local terms energy: -94.957402 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -15.512 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. 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: -229.486470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.486470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.499258 (E_RNA) where: Base-Base interactions energy: -133.453 where: short stacking energy: -87.018 Base-Backbone interact. energy: -0.057 local terms energy: -95.989830 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -212.837337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.837337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.848053 (E_RNA) where: Base-Base interactions energy: -120.417 where: short stacking energy: -74.014 Base-Backbone interact. energy: -0.041 local terms energy: -92.389673 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -17.692 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -212.815979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.815979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.859985 (E_RNA) where: Base-Base interactions energy: -122.095 where: short stacking energy: -78.609 Base-Backbone interact. energy: -0.745 local terms energy: -90.019818 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 0.044 (S_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: 338 Temperature: 1.100000 Total energy: -194.382530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.382530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.411960 (E_RNA) where: Base-Base interactions energy: -105.410 where: short stacking energy: -65.348 Base-Backbone interact. energy: -0.203 local terms energy: -88.799314 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -14.953 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -185.807583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.807583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.807583 (E_RNA) where: Base-Base interactions energy: -98.305 where: short stacking energy: -59.376 Base-Backbone interact. energy: -0.162 local terms energy: -87.340846 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -19.561 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: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -153.192056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.192056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.227125 (E_RNA) where: Base-Base interactions energy: -71.731 where: short stacking energy: -48.141 Base-Backbone interact. energy: -0.132 local terms energy: -81.363953 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -9.679 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -160.274861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.274861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.300741 (E_RNA) where: Base-Base interactions energy: -74.945 where: short stacking energy: -47.626 Base-Backbone interact. energy: 0.186 local terms energy: -85.542483 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -5.008 Dist. restrs. and SS energy: 0.026 (S_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: 338 Temperature: 1.300000 Total energy: -158.605988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.605988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.635898 (E_RNA) where: Base-Base interactions energy: -86.553 where: short stacking energy: -57.796 Base-Backbone interact. energy: -0.275 local terms energy: -71.808007 where: bonds (distance) C4'-P energy: -11.391 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -13.661 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -151.805959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.805959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.179047 (E_RNA) where: Base-Base interactions energy: -81.081 where: short stacking energy: -45.068 Base-Backbone interact. energy: -0.285 local terms energy: -70.813248 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -10.806 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -218.339877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.339877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.367774 (E_RNA) where: Base-Base interactions energy: -121.838 where: short stacking energy: -83.054 Base-Backbone interact. energy: -0.021 local terms energy: -96.509366 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -15.641 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -234.022211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.022211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.022211 (E_RNA) where: Base-Base interactions energy: -132.491 where: short stacking energy: -89.796 Base-Backbone interact. energy: -0.006 local terms energy: -101.525139 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -27.260 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: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -213.393839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.393839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.449708 (E_RNA) where: Base-Base interactions energy: -120.128 where: short stacking energy: -74.129 Base-Backbone interact. energy: -0.099 local terms energy: -93.223333 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -19.532 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -191.464753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.464753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.696307 (E_RNA) where: Base-Base interactions energy: -106.081 where: short stacking energy: -71.583 Base-Backbone interact. energy: -0.126 local terms energy: -85.488903 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -15.302 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -191.882121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.882121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.888032 (E_RNA) where: Base-Base interactions energy: -107.624 where: short stacking energy: -67.449 Base-Backbone interact. energy: -0.301 local terms energy: -83.962662 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -15.246 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -171.218601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.218601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.310298 (E_RNA) where: Base-Base interactions energy: -89.464 where: short stacking energy: -64.067 Base-Backbone interact. energy: -0.109 local terms energy: -81.737168 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -12.458 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -175.512531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.512531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.788117 (E_RNA) where: Base-Base interactions energy: -98.270 where: short stacking energy: -60.697 Base-Backbone interact. energy: 0.964 local terms energy: -78.482101 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -152.006911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.006911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.155708 (E_RNA) where: Base-Base interactions energy: -73.385 where: short stacking energy: -47.880 Base-Backbone interact. energy: -0.068 local terms energy: -78.702813 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -8.229 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -147.676289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.676289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.740805 (E_RNA) where: Base-Base interactions energy: -73.619 where: short stacking energy: -43.019 Base-Backbone interact. energy: -0.072 local terms energy: -74.049177 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -12.615 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -12.615 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -131.421601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.421601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.524163 (E_RNA) where: Base-Base interactions energy: -76.362 where: short stacking energy: -44.529 Base-Backbone interact. energy: -0.319 local terms energy: -54.843410 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -9.819 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -1.893 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -229.172137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.172137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.219196 (E_RNA) where: Base-Base interactions energy: -128.986 where: short stacking energy: -82.820 Base-Backbone interact. energy: 0.204 local terms energy: -100.437527 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -22.814 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -228.393304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.393304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.393304 (E_RNA) where: Base-Base interactions energy: -131.096 where: short stacking energy: -87.919 Base-Backbone interact. energy: 0.085 local terms energy: -97.382460 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -20.975 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: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -204.813300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.813300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.837857 (E_RNA) where: Base-Base interactions energy: -109.311 where: short stacking energy: -74.118 Base-Backbone interact. energy: -0.215 local terms energy: -95.312374 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -17.268 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -199.197654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.197654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.376379 (E_RNA) where: Base-Base interactions energy: -110.375 where: short stacking energy: -72.537 Base-Backbone interact. energy: -0.176 local terms energy: -88.825885 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -15.588 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -167.962552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.962552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.962552 (E_RNA) where: Base-Base interactions energy: -77.998 where: short stacking energy: -46.652 Base-Backbone interact. energy: -0.295 local terms energy: -89.669478 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -10.204 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -178.924745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.924745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.924745 (E_RNA) where: Base-Base interactions energy: -90.528 where: short stacking energy: -56.581 Base-Backbone interact. energy: -0.114 local terms energy: -88.282392 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -10.527 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: 340 Temperature: 1.200000 Total energy: -166.910292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.910292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.002512 (E_RNA) where: Base-Base interactions energy: -87.217 where: short stacking energy: -50.283 Base-Backbone interact. energy: -0.146 local terms energy: -79.638970 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -9.281 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -152.505828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.505828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.529439 (E_RNA) where: Base-Base interactions energy: -85.657 where: short stacking energy: -38.479 Base-Backbone interact. energy: -0.224 local terms energy: -66.647810 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -0.120 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -145.947036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.947036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.966174 (E_RNA) where: Base-Base interactions energy: -80.613 where: short stacking energy: -53.847 Base-Backbone interact. energy: -0.572 local terms energy: -64.781233 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -6.231 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -146.336120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.336120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.341435 (E_RNA) where: Base-Base interactions energy: -72.244 where: short stacking energy: -44.882 Base-Backbone interact. energy: -0.387 local terms energy: -73.710457 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -3.895 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -239.257056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.257056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.257056 (E_RNA) where: Base-Base interactions energy: -132.016 where: short stacking energy: -87.091 Base-Backbone interact. energy: -0.294 local terms energy: -106.946790 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -28.226 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: 341 Temperature: 0.950000 Total energy: -227.628504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.628504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.631962 (E_RNA) where: Base-Base interactions energy: -126.491 where: short stacking energy: -83.099 Base-Backbone interact. energy: -0.005 local terms energy: -101.135839 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -210.305895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.305895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.305895 (E_RNA) where: Base-Base interactions energy: -118.336 where: short stacking energy: -75.027 Base-Backbone interact. energy: -0.164 local terms energy: -91.806123 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -16.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -172.454926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.454926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.454926 (E_RNA) where: Base-Base interactions energy: -89.688 where: short stacking energy: -56.059 Base-Backbone interact. energy: -0.175 local terms energy: -82.591879 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -11.342 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: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -194.748485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.748485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.748485 (E_RNA) where: Base-Base interactions energy: -105.205 where: short stacking energy: -67.051 Base-Backbone interact. energy: -0.054 local terms energy: -89.488737 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -16.112 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: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -154.126942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.126942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.140376 (E_RNA) where: Base-Base interactions energy: -83.084 where: short stacking energy: -55.444 Base-Backbone interact. energy: -0.147 local terms energy: -70.909821 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -5.514 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. 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: -162.712677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.712677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.712677 (E_RNA) where: Base-Base interactions energy: -80.972 where: short stacking energy: -47.014 Base-Backbone interact. energy: 1.119 local terms energy: -82.859752 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -12.264 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: 341 Temperature: 1.250000 Total energy: -159.929456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.929456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.929456 (E_RNA) where: Base-Base interactions energy: -74.678 where: short stacking energy: -48.277 Base-Backbone interact. energy: 1.380 local terms energy: -86.631974 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -7.396 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: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -138.739127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.739127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.805790 (E_RNA) where: Base-Base interactions energy: -62.255 where: short stacking energy: -32.621 Base-Backbone interact. energy: -0.813 local terms energy: -75.737747 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -1.644 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -133.227310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.227310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.323773 (E_RNA) where: Base-Base interactions energy: -72.989 where: short stacking energy: -40.754 Base-Backbone interact. energy: -1.277 local terms energy: -59.057439 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -1.899 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -236.171023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.171023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.181677 (E_RNA) where: Base-Base interactions energy: -131.564 where: short stacking energy: -93.293 Base-Backbone interact. energy: -0.094 local terms energy: -104.522730 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -200.169880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.169880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.280034 (E_RNA) where: Base-Base interactions energy: -110.190 where: short stacking energy: -70.662 Base-Backbone interact. energy: -0.651 local terms energy: -89.438778 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -15.786 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -201.999157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.999157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.026244 (E_RNA) where: Base-Base interactions energy: -107.320 where: short stacking energy: -75.750 Base-Backbone interact. energy: -0.021 local terms energy: -94.685713 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -15.774 Dist. restrs. and SS energy: 0.027 (S_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: 342 Temperature: 1.050000 Total energy: -188.100915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.100915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.100915 (E_RNA) where: Base-Base interactions energy: -100.291 where: short stacking energy: -62.467 Base-Backbone interact. energy: -0.364 local terms energy: -87.445554 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -13.208 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: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -186.843809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.843809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.843809 (E_RNA) where: Base-Base interactions energy: -89.567 where: short stacking energy: -61.085 Base-Backbone interact. energy: 1.379 local terms energy: -98.655930 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -17.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -198.979075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.979075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.979075 (E_RNA) where: Base-Base interactions energy: -110.833 where: short stacking energy: -75.068 Base-Backbone interact. energy: 0.207 local terms energy: -88.353882 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -21.715 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: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -169.923938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.923938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.979082 (E_RNA) where: Base-Base interactions energy: -85.600 where: short stacking energy: -58.474 Base-Backbone interact. energy: -0.160 local terms energy: -84.219066 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -15.784 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -163.635304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.635304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.755270 (E_RNA) where: Base-Base interactions energy: -92.629 where: short stacking energy: -58.696 Base-Backbone interact. energy: -0.169 local terms energy: -70.957333 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -11.766 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -152.970555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.970555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.061670 (E_RNA) where: Base-Base interactions energy: -87.075 where: short stacking energy: -46.726 Base-Backbone interact. energy: -0.352 local terms energy: -65.634203 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -11.125 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -5.211 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -149.987874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.987874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.060437 (E_RNA) where: Base-Base interactions energy: -69.744 where: short stacking energy: -35.994 Base-Backbone interact. energy: -0.332 local terms energy: -79.984600 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -9.399 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -225.539437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.539437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.633392 (E_RNA) where: Base-Base interactions energy: -120.947 where: short stacking energy: -81.199 Base-Backbone interact. energy: -0.252 local terms energy: -104.434092 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -206.046368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.046368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.118301 (E_RNA) where: Base-Base interactions energy: -108.531 where: short stacking energy: -76.438 Base-Backbone interact. energy: -0.098 local terms energy: -97.489544 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -15.044 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -213.297995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.297995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.408191 (E_RNA) where: Base-Base interactions energy: -119.700 where: short stacking energy: -75.160 Base-Backbone interact. energy: -0.382 local terms energy: -93.326784 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -20.635 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -215.083960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.083960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.387805 (E_RNA) where: Base-Base interactions energy: -113.061 where: short stacking energy: -73.559 Base-Backbone interact. energy: -0.068 local terms energy: -102.258383 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -21.323 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -184.519518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.519518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.519518 (E_RNA) where: Base-Base interactions energy: -97.852 where: short stacking energy: -66.453 Base-Backbone interact. energy: -0.071 local terms energy: -86.596045 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -14.475 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: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -182.911346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.911346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.976701 (E_RNA) where: Base-Base interactions energy: -90.319 where: short stacking energy: -64.217 Base-Backbone interact. energy: 1.590 local terms energy: -94.248623 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -16.914 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -185.224803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.224803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.224803 (E_RNA) where: Base-Base interactions energy: -99.565 where: short stacking energy: -56.962 Base-Backbone interact. energy: -0.029 local terms energy: -85.630831 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -15.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -160.537901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.537901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.537901 (E_RNA) where: Base-Base interactions energy: -89.207 where: short stacking energy: -45.834 Base-Backbone interact. energy: -0.323 local terms energy: -71.007581 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -10.985 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -12.944 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: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -148.144750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.144750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.144750 (E_RNA) where: Base-Base interactions energy: -83.075 where: short stacking energy: -50.623 Base-Backbone interact. energy: -0.067 local terms energy: -65.002253 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -14.565 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: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -146.138850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.138850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.158547 (E_RNA) where: Base-Base interactions energy: -78.430 where: short stacking energy: -49.165 Base-Backbone interact. energy: 0.001 local terms energy: -67.729521 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -9.167 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -2.640 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -248.870870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.870870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.887257 (E_RNA) where: Base-Base interactions energy: -136.541 where: short stacking energy: -93.264 Base-Backbone interact. energy: -0.003 local terms energy: -112.343092 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -237.341049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.341049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.354219 (E_RNA) where: Base-Base interactions energy: -134.233 where: short stacking energy: -82.274 Base-Backbone interact. energy: -0.151 local terms energy: -102.969586 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -26.299 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -224.708590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.708590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.708590 (E_RNA) where: Base-Base interactions energy: -127.521 where: short stacking energy: -80.570 Base-Backbone interact. energy: -0.217 local terms energy: -96.970282 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -19.854 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: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -208.008186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.008186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.042752 (E_RNA) where: Base-Base interactions energy: -117.196 where: short stacking energy: -73.086 Base-Backbone interact. energy: -0.284 local terms energy: -90.562894 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -22.915 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -169.803588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.803588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.803588 (E_RNA) where: Base-Base interactions energy: -91.016 where: short stacking energy: -46.973 Base-Backbone interact. energy: -1.151 local terms energy: -77.636572 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -6.357 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: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -164.786724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.786724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.786724 (E_RNA) where: Base-Base interactions energy: -84.768 where: short stacking energy: -53.139 Base-Backbone interact. energy: -1.521 local terms energy: -78.498277 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -10.429 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: 344 Temperature: 1.200000 Total energy: -167.630349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.630349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.876208 (E_RNA) where: Base-Base interactions energy: -94.910 where: short stacking energy: -53.943 Base-Backbone interact. energy: -0.355 local terms energy: -72.610766 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -10.842 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -149.566210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.566210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.594380 (E_RNA) where: Base-Base interactions energy: -68.977 where: short stacking energy: -37.210 Base-Backbone interact. energy: -0.615 local terms energy: -80.001670 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -8.148 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -144.163680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.163680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.184088 (E_RNA) where: Base-Base interactions energy: -74.711 where: short stacking energy: -38.875 Base-Backbone interact. energy: -0.172 local terms energy: -69.300534 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -3.878 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -156.219751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.219751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.219751 (E_RNA) where: Base-Base interactions energy: -91.249 where: short stacking energy: -45.298 Base-Backbone interact. energy: -0.148 local terms energy: -64.822100 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -12.429 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -5.482 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: 345 Temperature: 0.900000 Total energy: -249.765020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.765020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.765020 (E_RNA) where: Base-Base interactions energy: -145.410 where: short stacking energy: -102.732 Base-Backbone interact. energy: 0.125 local terms energy: -104.480503 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -31.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -236.746393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.746393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.746393 (E_RNA) where: Base-Base interactions energy: -133.364 where: short stacking energy: -93.626 Base-Backbone interact. energy: -0.183 local terms energy: -103.198713 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -26.430 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -222.117855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.117855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.117855 (E_RNA) where: Base-Base interactions energy: -126.044 where: short stacking energy: -80.279 Base-Backbone interact. energy: -0.135 local terms energy: -95.938663 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -17.803 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: 345 Temperature: 1.050000 Total energy: -183.840064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.840064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.316919 (E_RNA) where: Base-Base interactions energy: -97.502 where: short stacking energy: -61.716 Base-Backbone interact. energy: -0.149 local terms energy: -86.666251 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -13.027 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -192.863222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.863222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.863222 (E_RNA) where: Base-Base interactions energy: -96.288 where: short stacking energy: -58.398 Base-Backbone interact. energy: -0.082 local terms energy: -96.492249 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -13.629 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: 345 Temperature: 1.150000 Total energy: -173.368015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.368015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.445089 (E_RNA) where: Base-Base interactions energy: -93.289 where: short stacking energy: -60.524 Base-Backbone interact. energy: 0.974 local terms energy: -81.129978 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -10.691 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -146.855020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.855020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.900083 (E_RNA) where: Base-Base interactions energy: -70.091 where: short stacking energy: -43.750 Base-Backbone interact. energy: -0.729 local terms energy: -76.079570 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -8.311 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -153.893637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.893637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.916131 (E_RNA) where: Base-Base interactions energy: -82.653 where: short stacking energy: -54.023 Base-Backbone interact. energy: 0.543 local terms energy: -71.806988 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -11.910 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -102.453117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.453117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.675729 (E_RNA) where: Base-Base interactions energy: -41.683 where: short stacking energy: -35.023 Base-Backbone interact. energy: -0.020 local terms energy: -64.972094 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -0.736 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -141.975915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.975915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.134817 (E_RNA) where: Base-Base interactions energy: -69.951 where: short stacking energy: -43.218 Base-Backbone interact. energy: 0.652 local terms energy: -72.835698 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -6.112 tors. eta vs tors. theta energy: -9.182 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -239.651458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.651458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.732786 (E_RNA) where: Base-Base interactions energy: -136.624 where: short stacking energy: -92.751 Base-Backbone interact. energy: -0.002 local terms energy: -103.107372 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -228.294049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.294049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.381565 (E_RNA) where: Base-Base interactions energy: -122.919 where: short stacking energy: -79.321 Base-Backbone interact. energy: -0.309 local terms energy: -105.154067 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -25.009 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -207.613147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.613147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.645183 (E_RNA) where: Base-Base interactions energy: -114.851 where: short stacking energy: -73.362 Base-Backbone interact. energy: -0.226 local terms energy: -92.568053 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -22.770 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -195.467618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.467618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.581880 (E_RNA) where: Base-Base interactions energy: -107.051 where: short stacking energy: -69.570 Base-Backbone interact. energy: -0.030 local terms energy: -88.501002 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -15.080 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -201.929643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.929643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.941060 (E_RNA) where: Base-Base interactions energy: -108.166 where: short stacking energy: -78.430 Base-Backbone interact. energy: -0.038 local terms energy: -93.737429 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -19.853 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -168.117240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.117240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.117240 (E_RNA) where: Base-Base interactions energy: -78.381 where: short stacking energy: -48.904 Base-Backbone interact. energy: 1.301 local terms energy: -91.037532 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -12.006 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: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -171.261346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.261346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.319160 (E_RNA) where: Base-Base interactions energy: -90.732 where: short stacking energy: -59.138 Base-Backbone interact. energy: 0.505 local terms energy: -81.092595 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -13.193 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -137.216455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.216455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.216455 (E_RNA) where: Base-Base interactions energy: -65.490 where: short stacking energy: -38.150 Base-Backbone interact. energy: 2.131 local terms energy: -73.857853 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -3.714 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: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -160.233432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.233432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.577782 (E_RNA) where: Base-Base interactions energy: -79.473 where: short stacking energy: -54.087 Base-Backbone interact. energy: -0.272 local terms energy: -80.832586 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -5.882 tors. eta vs tors. theta energy: -13.282 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -136.873142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.873142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.873142 (E_RNA) where: Base-Base interactions energy: -62.716 where: short stacking energy: -37.302 Base-Backbone interact. energy: 0.274 local terms energy: -74.430540 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -3.803 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: 347 Temperature: 0.900000 Total energy: -237.733309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.733309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.733309 (E_RNA) where: Base-Base interactions energy: -137.554 where: short stacking energy: -95.514 Base-Backbone interact. energy: -0.161 local terms energy: -100.018624 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -24.477 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: 347 Temperature: 0.950000 Total energy: -225.735195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.735195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.735823 (E_RNA) where: Base-Base interactions energy: -121.153 where: short stacking energy: -86.117 Base-Backbone interact. energy: -0.115 local terms energy: -104.467559 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -28.008 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -197.842108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.842108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.842108 (E_RNA) where: Base-Base interactions energy: -111.754 where: short stacking energy: -67.298 Base-Backbone interact. energy: -0.422 local terms energy: -85.665891 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -19.506 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: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -187.537647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.537647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.623407 (E_RNA) where: Base-Base interactions energy: -101.204 where: short stacking energy: -59.605 Base-Backbone interact. energy: -0.151 local terms energy: -86.268581 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -14.198 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -176.238796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.238796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.243950 (E_RNA) where: Base-Base interactions energy: -95.163 where: short stacking energy: -54.370 Base-Backbone interact. energy: -0.304 local terms energy: -80.777773 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -11.230 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -165.811415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.811415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.918188 (E_RNA) where: Base-Base interactions energy: -89.044 where: short stacking energy: -63.944 Base-Backbone interact. energy: -0.086 local terms energy: -76.787821 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -14.346 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -162.181156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.181156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.181156 (E_RNA) where: Base-Base interactions energy: -84.240 where: short stacking energy: -43.892 Base-Backbone interact. energy: -0.182 local terms energy: -77.758922 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -8.932 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: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -164.436897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.436897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.714009 (E_RNA) where: Base-Base interactions energy: -88.516 where: short stacking energy: -52.486 Base-Backbone interact. energy: -0.203 local terms energy: -75.994502 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -9.098 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -135.745694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.745694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.780537 (E_RNA) where: Base-Base interactions energy: -59.914 where: short stacking energy: -32.478 Base-Backbone interact. energy: -1.094 local terms energy: -74.772808 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -6.440 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -148.868692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.868692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.884661 (E_RNA) where: Base-Base interactions energy: -82.427 where: short stacking energy: -42.785 Base-Backbone interact. energy: -0.254 local terms energy: -66.203597 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -7.930 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -227.874113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.874113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.874113 (E_RNA) where: Base-Base interactions energy: -129.195 where: short stacking energy: -90.955 Base-Backbone interact. energy: -0.840 local terms energy: -97.838650 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -22.372 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: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -238.334444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.334444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.342264 (E_RNA) where: Base-Base interactions energy: -129.783 where: short stacking energy: -88.632 Base-Backbone interact. energy: -0.061 local terms energy: -108.498291 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -24.810 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -205.423870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.423870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.423870 (E_RNA) where: Base-Base interactions energy: -110.780 where: short stacking energy: -61.159 Base-Backbone interact. energy: -0.001 local terms energy: -94.643290 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -19.585 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: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -211.933623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.933623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.933623 (E_RNA) where: Base-Base interactions energy: -117.149 where: short stacking energy: -69.576 Base-Backbone interact. energy: -0.112 local terms energy: -94.672674 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -19.328 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: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -165.922322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.922322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.957823 (E_RNA) where: Base-Base interactions energy: -85.181 where: short stacking energy: -52.785 Base-Backbone interact. energy: -0.421 local terms energy: -80.355233 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -13.975 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -182.237312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.237312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.272358 (E_RNA) where: Base-Base interactions energy: -108.674 where: short stacking energy: -65.825 Base-Backbone interact. energy: 0.352 local terms energy: -73.950117 where: bonds (distance) C4'-P energy: -10.546 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -15.296 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -169.615378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.615378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.649112 (E_RNA) where: Base-Base interactions energy: -97.085 where: short stacking energy: -52.820 Base-Backbone interact. energy: -0.234 local terms energy: -72.330294 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -4.510 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -150.009038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.009038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.099854 (E_RNA) where: Base-Base interactions energy: -77.426 where: short stacking energy: -48.510 Base-Backbone interact. energy: -0.094 local terms energy: -72.580330 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -10.858 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -9.696 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -145.589221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.589221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.622165 (E_RNA) where: Base-Base interactions energy: -77.624 where: short stacking energy: -40.231 Base-Backbone interact. energy: -0.215 local terms energy: -67.782471 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -3.849 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -129.017494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.017494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.121350 (E_RNA) where: Base-Base interactions energy: -67.978 where: short stacking energy: -37.839 Base-Backbone interact. energy: 0.723 local terms energy: -61.866621 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -4.731 tors. eta vs tors. theta energy: 1.324 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -230.421468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.421468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.421468 (E_RNA) where: Base-Base interactions energy: -122.382 where: short stacking energy: -83.124 Base-Backbone interact. energy: -0.024 local terms energy: -108.015703 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -25.998 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: 349 Temperature: 0.950000 Total energy: -225.607879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.607879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.693098 (E_RNA) where: Base-Base interactions energy: -126.723 where: short stacking energy: -86.738 Base-Backbone interact. energy: -0.054 local terms energy: -98.916410 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -223.523507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.523507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.523507 (E_RNA) where: Base-Base interactions energy: -129.029 where: short stacking energy: -85.849 Base-Backbone interact. energy: -0.053 local terms energy: -94.441437 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -25.630 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: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -202.060682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.060682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.060682 (E_RNA) where: Base-Base interactions energy: -112.437 where: short stacking energy: -74.831 Base-Backbone interact. energy: -0.164 local terms energy: -89.459722 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -20.553 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: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -175.357564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.357564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.357564 (E_RNA) where: Base-Base interactions energy: -95.512 where: short stacking energy: -60.925 Base-Backbone interact. energy: -0.722 local terms energy: -79.123971 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -12.621 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: 349 Temperature: 1.150000 Total energy: -176.155452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.155452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.155452 (E_RNA) where: Base-Base interactions energy: -102.762 where: short stacking energy: -57.460 Base-Backbone interact. energy: -0.164 local terms energy: -73.229396 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -12.642 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: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -155.285324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.285324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.302064 (E_RNA) where: Base-Base interactions energy: -80.727 where: short stacking energy: -53.518 Base-Backbone interact. energy: -0.785 local terms energy: -73.790083 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -6.298 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -160.982784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.982784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.986494 (E_RNA) where: Base-Base interactions energy: -83.014 where: short stacking energy: -46.987 Base-Backbone interact. energy: -0.178 local terms energy: -77.794798 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -16.677 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -132.641808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.641808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.706327 (E_RNA) where: Base-Base interactions energy: -72.600 where: short stacking energy: -43.446 Base-Backbone interact. energy: -0.490 local terms energy: -59.615823 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -12.914 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -2.455 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -143.594627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.594627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.598347 (E_RNA) where: Base-Base interactions energy: -71.740 where: short stacking energy: -38.686 Base-Backbone interact. energy: -0.480 local terms energy: -71.378397 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -12.128 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -6.353 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -232.149213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.149213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.149213 (E_RNA) where: Base-Base interactions energy: -125.959 where: short stacking energy: -79.161 Base-Backbone interact. energy: -0.092 local terms energy: -106.097616 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -25.104 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: 350 Temperature: 0.950000 Total energy: -224.956486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.956486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.964507 (E_RNA) where: Base-Base interactions energy: -128.357 where: short stacking energy: -81.155 Base-Backbone interact. energy: -0.385 local terms energy: -96.223245 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -21.315 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -184.900800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.900800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.904065 (E_RNA) where: Base-Base interactions energy: -103.076 where: short stacking energy: -59.060 Base-Backbone interact. energy: 1.871 local terms energy: -83.699347 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -12.792 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -187.712309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.712309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.712309 (E_RNA) where: Base-Base interactions energy: -105.714 where: short stacking energy: -61.938 Base-Backbone interact. energy: -0.193 local terms energy: -81.805500 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -12.307 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: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -166.519694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.519694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.519694 (E_RNA) where: Base-Base interactions energy: -92.175 where: short stacking energy: -61.252 Base-Backbone interact. energy: -0.725 local terms energy: -73.619970 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -10.602 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: 350 Temperature: 1.150000 Total energy: -153.961113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.961113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.076183 (E_RNA) where: Base-Base interactions energy: -84.510 where: short stacking energy: -56.749 Base-Backbone interact. energy: 3.929 local terms energy: -73.495252 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -8.880 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -157.896565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.896565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.902203 (E_RNA) where: Base-Base interactions energy: -78.624 where: short stacking energy: -49.782 Base-Backbone interact. energy: 0.009 local terms energy: -79.287751 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -10.140 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -154.303519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.303519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.303519 (E_RNA) where: Base-Base interactions energy: -77.401 where: short stacking energy: -41.303 Base-Backbone interact. energy: -0.709 local terms energy: -76.193717 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -5.679 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: 350 Temperature: 1.300000 Total energy: -140.004574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.004574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.004574 (E_RNA) where: Base-Base interactions energy: -68.126 where: short stacking energy: -38.498 Base-Backbone interact. energy: -0.624 local terms energy: -71.255064 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -8.776 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: 350 Temperature: 1.350000 Total energy: -141.306349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.306349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.306349 (E_RNA) where: Base-Base interactions energy: -69.457 where: short stacking energy: -36.713 Base-Backbone interact. energy: -0.083 local terms energy: -71.766003 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -7.026 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -238.804374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.804374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.804374 (E_RNA) where: Base-Base interactions energy: -129.254 where: short stacking energy: -90.297 Base-Backbone interact. energy: -0.088 local terms energy: -109.462969 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -26.192 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: 351 Temperature: 0.950000 Total energy: -226.529638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.529638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.561713 (E_RNA) where: Base-Base interactions energy: -125.419 where: short stacking energy: -80.963 Base-Backbone interact. energy: -0.050 local terms energy: -101.092638 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -25.983 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -198.164689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.164689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.193801 (E_RNA) where: Base-Base interactions energy: -106.525 where: short stacking energy: -64.160 Base-Backbone interact. energy: -0.146 local terms energy: -91.522723 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -13.598 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -181.237846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.237846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.237846 (E_RNA) where: Base-Base interactions energy: -102.048 where: short stacking energy: -62.077 Base-Backbone interact. energy: 0.970 local terms energy: -80.159627 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -4.303 tors. eta vs tors. theta energy: -11.474 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: 351 Temperature: 1.100000 Total energy: -187.767799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.767799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.957589 (E_RNA) where: Base-Base interactions energy: -102.680 where: short stacking energy: -67.698 Base-Backbone interact. energy: -0.032 local terms energy: -85.246119 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -18.481 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -162.130280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.130280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.616687 (E_RNA) where: Base-Base interactions energy: -75.925 where: short stacking energy: -48.377 Base-Backbone interact. energy: 0.001 local terms energy: -86.692523 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -13.922 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -172.516799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.516799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.517501 (E_RNA) where: Base-Base interactions energy: -91.774 where: short stacking energy: -52.972 Base-Backbone interact. energy: -0.635 local terms energy: -80.108219 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -13.501 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -144.926359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.926359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.946956 (E_RNA) where: Base-Base interactions energy: -70.303 where: short stacking energy: -40.103 Base-Backbone interact. energy: -0.396 local terms energy: -74.248421 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: 0.807 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -146.823304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.823304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.823304 (E_RNA) where: Base-Base interactions energy: -77.438 where: short stacking energy: -45.711 Base-Backbone interact. energy: -0.152 local terms energy: -69.233915 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -4.320 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: 351 Temperature: 1.350000 Total energy: -129.708105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.708105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.918880 (E_RNA) where: Base-Base interactions energy: -74.069 where: short stacking energy: -47.252 Base-Backbone interact. energy: -0.642 local terms energy: -55.207175 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -11.422 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -4.193 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -223.077937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.077937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.142640 (E_RNA) where: Base-Base interactions energy: -124.735 where: short stacking energy: -77.600 Base-Backbone interact. energy: -0.104 local terms energy: -98.303807 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -229.196578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.196578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.196578 (E_RNA) where: Base-Base interactions energy: -126.381 where: short stacking energy: -79.179 Base-Backbone interact. energy: -0.017 local terms energy: -102.798888 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -22.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -223.437630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.437630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.480735 (E_RNA) where: Base-Base interactions energy: -129.529 where: short stacking energy: -90.670 Base-Backbone interact. energy: 0.446 local terms energy: -94.397821 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -201.581221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.581221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.581221 (E_RNA) where: Base-Base interactions energy: -112.788 where: short stacking energy: -67.613 Base-Backbone interact. energy: -0.216 local terms energy: -88.577728 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -17.383 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: 352 Temperature: 1.100000 Total energy: -179.590780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.590780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.590780 (E_RNA) where: Base-Base interactions energy: -101.378 where: short stacking energy: -62.118 Base-Backbone interact. energy: 0.747 local terms energy: -78.959939 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -6.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -165.038939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.038939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.087948 (E_RNA) where: Base-Base interactions energy: -88.721 where: short stacking energy: -47.749 Base-Backbone interact. energy: -0.242 local terms energy: -76.124995 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -10.088 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -145.565101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.565101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.997463 (E_RNA) where: Base-Base interactions energy: -73.402 where: short stacking energy: -38.513 Base-Backbone interact. energy: -0.286 local terms energy: -72.308823 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -10.061 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -161.013850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.013850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.071657 (E_RNA) where: Base-Base interactions energy: -80.909 where: short stacking energy: -48.979 Base-Backbone interact. energy: -0.021 local terms energy: -80.141492 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -12.595 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -146.654455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.654455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.671174 (E_RNA) where: Base-Base interactions energy: -72.206 where: short stacking energy: -44.195 Base-Backbone interact. energy: 2.998 local terms energy: -77.463403 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -143.030687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.030687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.039850 (E_RNA) where: Base-Base interactions energy: -75.206 where: short stacking energy: -44.599 Base-Backbone interact. energy: -0.768 local terms energy: -67.065364 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -6.445 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. 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: -238.399279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.399279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.399279 (E_RNA) where: Base-Base interactions energy: -126.961 where: short stacking energy: -83.847 Base-Backbone interact. energy: -0.024 local terms energy: -111.414269 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -27.567 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: 353 Temperature: 0.950000 Total energy: -242.905206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.905206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.965269 (E_RNA) where: Base-Base interactions energy: -135.225 where: short stacking energy: -93.712 Base-Backbone interact. energy: -0.063 local terms energy: -107.677753 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -25.477 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -219.489219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.489219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.489219 (E_RNA) where: Base-Base interactions energy: -128.759 where: short stacking energy: -82.959 Base-Backbone interact. energy: -0.038 local terms energy: -90.692460 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -19.574 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: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -201.937575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.937575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.952897 (E_RNA) where: Base-Base interactions energy: -114.308 where: short stacking energy: -61.623 Base-Backbone interact. energy: 0.390 local terms energy: -88.034731 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -15.265 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -182.916781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.916781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.916781 (E_RNA) where: Base-Base interactions energy: -97.155 where: short stacking energy: -55.850 Base-Backbone interact. energy: -0.086 local terms energy: -85.675150 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -6.686 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: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -156.037702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.037702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.037702 (E_RNA) where: Base-Base interactions energy: -88.861 where: short stacking energy: -45.300 Base-Backbone interact. energy: 0.417 local terms energy: -67.594350 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -1.146 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: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -179.973308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.973308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.989375 (E_RNA) where: Base-Base interactions energy: -103.517 where: short stacking energy: -59.200 Base-Backbone interact. energy: -0.164 local terms energy: -76.308625 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -10.693 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -144.908764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.908764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.943333 (E_RNA) where: Base-Base interactions energy: -76.524 where: short stacking energy: -46.761 Base-Backbone interact. energy: -0.683 local terms energy: -67.736344 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -7.534 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -145.367421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.367421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.367421 (E_RNA) where: Base-Base interactions energy: -72.034 where: short stacking energy: -43.302 Base-Backbone interact. energy: -0.214 local terms energy: -73.119291 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -8.840 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: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -138.038208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.038208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.074648 (E_RNA) where: Base-Base interactions energy: -63.528 where: short stacking energy: -30.033 Base-Backbone interact. energy: 1.141 local terms energy: -75.687894 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -0.270 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -229.255421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.255421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.308505 (E_RNA) where: Base-Base interactions energy: -129.072 where: short stacking energy: -80.459 Base-Backbone interact. energy: -0.187 local terms energy: -100.048549 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -234.373929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.373929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.373929 (E_RNA) where: Base-Base interactions energy: -130.946 where: short stacking energy: -87.336 Base-Backbone interact. energy: -0.060 local terms energy: -103.367581 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -24.489 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: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -227.917420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.917420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.956845 (E_RNA) where: Base-Base interactions energy: -124.903 where: short stacking energy: -78.110 Base-Backbone interact. energy: -0.413 local terms energy: -102.640887 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -198.538349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.538349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.540702 (E_RNA) where: Base-Base interactions energy: -100.923 where: short stacking energy: -66.654 Base-Backbone interact. energy: -0.093 local terms energy: -97.524116 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -168.143579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.143579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.508235 (E_RNA) where: Base-Base interactions energy: -84.244 where: short stacking energy: -62.253 Base-Backbone interact. energy: -0.172 local terms energy: -84.091913 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -14.675 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -160.614642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.614642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.614642 (E_RNA) where: Base-Base interactions energy: -84.495 where: short stacking energy: -54.262 Base-Backbone interact. energy: -0.209 local terms energy: -75.910877 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -9.535 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -10.591 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: 354 Temperature: 1.200000 Total energy: -153.546886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.546886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.549380 (E_RNA) where: Base-Base interactions energy: -69.836 where: short stacking energy: -32.651 Base-Backbone interact. energy: -0.689 local terms energy: -83.024890 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -2.825 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -144.672195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.672195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.754675 (E_RNA) where: Base-Base interactions energy: -75.294 where: short stacking energy: -39.199 Base-Backbone interact. energy: -0.675 local terms energy: -68.785353 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -5.386 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -154.640396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.640396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.640396 (E_RNA) where: Base-Base interactions energy: -73.144 where: short stacking energy: -46.458 Base-Backbone interact. energy: -0.152 local terms energy: -81.343784 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -6.303 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: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -142.430928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.430928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.430928 (E_RNA) where: Base-Base interactions energy: -75.273 where: short stacking energy: -39.257 Base-Backbone interact. energy: -0.084 local terms energy: -67.074097 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -4.614 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: 355 Temperature: 0.900000 Total energy: -236.079643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.079643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.105770 (E_RNA) where: Base-Base interactions energy: -138.683 where: short stacking energy: -89.056 Base-Backbone interact. energy: -0.040 local terms energy: -97.383063 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -25.417 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -223.116244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.116244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.246218 (E_RNA) where: Base-Base interactions energy: -115.708 where: short stacking energy: -77.628 Base-Backbone interact. energy: -0.094 local terms energy: -107.444383 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -20.811 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -203.794871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.794871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.846334 (E_RNA) where: Base-Base interactions energy: -128.571 where: short stacking energy: -76.794 Base-Backbone interact. energy: 0.695 local terms energy: -75.969613 where: bonds (distance) C4'-P energy: -12.357 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -206.313963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.313963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.369451 (E_RNA) where: Base-Base interactions energy: -117.597 where: short stacking energy: -75.686 Base-Backbone interact. energy: 0.130 local terms energy: -88.902096 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -23.717 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -182.465296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.465296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.485350 (E_RNA) where: Base-Base interactions energy: -91.437 where: short stacking energy: -57.224 Base-Backbone interact. energy: 0.109 local terms energy: -91.157781 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -9.683 Dist. restrs. and SS energy: 0.020 (S_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: 355 Temperature: 1.150000 Total energy: -154.298636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.298636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.351992 (E_RNA) where: Base-Base interactions energy: -80.820 where: short stacking energy: -49.263 Base-Backbone interact. energy: 2.373 local terms energy: -75.905083 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -151.382433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.382433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.450092 (E_RNA) where: Base-Base interactions energy: -73.492 where: short stacking energy: -43.581 Base-Backbone interact. energy: -0.170 local terms energy: -77.788162 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -9.269 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -160.161638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.161638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.176752 (E_RNA) where: Base-Base interactions energy: -81.250 where: short stacking energy: -51.584 Base-Backbone interact. energy: -0.082 local terms energy: -78.845347 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -4.265 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. 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: -145.623547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.623547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.779876 (E_RNA) where: Base-Base interactions energy: -84.996 where: short stacking energy: -44.939 Base-Backbone interact. energy: 0.567 local terms energy: -61.350808 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -4.346 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -129.633842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.633842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.072467 (E_RNA) where: Base-Base interactions energy: -62.185 where: short stacking energy: -29.918 Base-Backbone interact. energy: -0.406 local terms energy: -67.481164 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -2.434 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -238.588361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.588361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.652764 (E_RNA) where: Base-Base interactions energy: -137.789 where: short stacking energy: -94.111 Base-Backbone interact. energy: -0.036 local terms energy: -100.828539 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -27.508 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -240.051046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.051046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.103898 (E_RNA) where: Base-Base interactions energy: -138.469 where: short stacking energy: -94.727 Base-Backbone interact. energy: -0.139 local terms energy: -101.495774 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -213.648094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.648094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.648094 (E_RNA) where: Base-Base interactions energy: -123.649 where: short stacking energy: -75.115 Base-Backbone interact. energy: -0.157 local terms energy: -89.842352 where: bonds (distance) C4'-P energy: -10.348 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -21.838 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: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -216.498658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.498658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.501374 (E_RNA) where: Base-Base interactions energy: -117.016 where: short stacking energy: -69.009 Base-Backbone interact. energy: -1.649 local terms energy: -97.836242 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -17.340 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -182.320074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.320074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.320074 (E_RNA) where: Base-Base interactions energy: -105.555 where: short stacking energy: -72.893 Base-Backbone interact. energy: -0.315 local terms energy: -76.450107 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -10.795 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -14.276 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: 356 Temperature: 1.150000 Total energy: -181.750848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.750848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.750848 (E_RNA) where: Base-Base interactions energy: -99.195 where: short stacking energy: -65.637 Base-Backbone interact. energy: -0.714 local terms energy: -81.842086 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -15.556 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: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -152.842577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.842577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.855333 (E_RNA) where: Base-Base interactions energy: -76.869 where: short stacking energy: -51.631 Base-Backbone interact. energy: -0.206 local terms energy: -75.780269 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -12.562 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -11.964 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -160.873737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.873737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.873737 (E_RNA) where: Base-Base interactions energy: -87.930 where: short stacking energy: -61.354 Base-Backbone interact. energy: -0.238 local terms energy: -72.705734 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -13.190 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: 356 Temperature: 1.300000 Total energy: -145.270677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.270677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.489343 (E_RNA) where: Base-Base interactions energy: -70.753 where: short stacking energy: -35.692 Base-Backbone interact. energy: 2.303 local terms energy: -77.039149 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -3.676 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -127.534087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.534087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.534087 (E_RNA) where: Base-Base interactions energy: -79.007 where: short stacking energy: -39.002 Base-Backbone interact. energy: -0.461 local terms energy: -48.066070 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -6.400 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: 0.157 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: 357 Temperature: 0.900000 Total energy: -246.428014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.428014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.443665 (E_RNA) where: Base-Base interactions energy: -141.594 where: short stacking energy: -90.250 Base-Backbone interact. energy: -0.213 local terms energy: -104.636568 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -211.948867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.948867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.950389 (E_RNA) where: Base-Base interactions energy: -117.388 where: short stacking energy: -71.813 Base-Backbone interact. energy: -0.523 local terms energy: -94.039744 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -16.877 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -214.625119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.625119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.667737 (E_RNA) where: Base-Base interactions energy: -116.509 where: short stacking energy: -75.572 Base-Backbone interact. energy: -0.291 local terms energy: -97.867033 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -194.969764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.969764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.072439 (E_RNA) where: Base-Base interactions energy: -106.846 where: short stacking energy: -68.518 Base-Backbone interact. energy: -0.130 local terms energy: -88.096147 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -19.250 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -181.315175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.315175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.315175 (E_RNA) where: Base-Base interactions energy: -91.098 where: short stacking energy: -59.060 Base-Backbone interact. energy: -0.109 local terms energy: -90.108139 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -19.830 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: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -153.544429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.544429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.544429 (E_RNA) where: Base-Base interactions energy: -87.913 where: short stacking energy: -52.361 Base-Backbone interact. energy: 0.631 local terms energy: -66.262526 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -5.588 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: 357 Temperature: 1.200000 Total energy: -169.577974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.577974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.606327 (E_RNA) where: Base-Base interactions energy: -85.168 where: short stacking energy: -54.614 Base-Backbone interact. energy: 4.311 local terms energy: -88.749126 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -13.562 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -137.613005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.613005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.645296 (E_RNA) where: Base-Base interactions energy: -73.596 where: short stacking energy: -39.293 Base-Backbone interact. energy: 1.251 local terms energy: -65.300826 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -1.820 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -143.090263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.090263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.090263 (E_RNA) where: Base-Base interactions energy: -67.387 where: short stacking energy: -33.126 Base-Backbone interact. energy: -0.270 local terms energy: -75.433297 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -6.437 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: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -138.747141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.747141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.780502 (E_RNA) where: Base-Base interactions energy: -67.959 where: short stacking energy: -38.786 Base-Backbone interact. energy: -0.138 local terms energy: -70.684018 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -2.866 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. 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: -221.795134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.795134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.795134 (E_RNA) where: Base-Base interactions energy: -116.876 where: short stacking energy: -78.943 Base-Backbone interact. energy: -0.102 local terms energy: -104.816690 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -20.499 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: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -218.572296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.572296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.609607 (E_RNA) where: Base-Base interactions energy: -121.159 where: short stacking energy: -79.585 Base-Backbone interact. energy: -0.005 local terms energy: -97.445135 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -25.048 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -214.902313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.902313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.908840 (E_RNA) where: Base-Base interactions energy: -121.435 where: short stacking energy: -74.703 Base-Backbone interact. energy: -0.115 local terms energy: -93.358352 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -189.180648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.180648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.182387 (E_RNA) where: Base-Base interactions energy: -103.963 where: short stacking energy: -62.071 Base-Backbone interact. energy: -1.051 local terms energy: -84.168427 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -8.768 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -184.600401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.600401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.649260 (E_RNA) where: Base-Base interactions energy: -96.854 where: short stacking energy: -54.455 Base-Backbone interact. energy: -0.337 local terms energy: -87.458673 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -12.229 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -176.402536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.402536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.404441 (E_RNA) where: Base-Base interactions energy: -102.731 where: short stacking energy: -65.698 Base-Backbone interact. energy: -0.034 local terms energy: -73.640194 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -13.609 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -151.513764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.513764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.513764 (E_RNA) where: Base-Base interactions energy: -79.748 where: short stacking energy: -48.995 Base-Backbone interact. energy: -0.453 local terms energy: -71.313260 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -12.491 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -8.618 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: 358 Temperature: 1.250000 Total energy: -165.674012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.674012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.768835 (E_RNA) where: Base-Base interactions energy: -81.609 where: short stacking energy: -52.627 Base-Backbone interact. energy: -0.111 local terms energy: -84.049074 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -13.112 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -153.330485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.330485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.353981 (E_RNA) where: Base-Base interactions energy: -91.527 where: short stacking energy: -61.220 Base-Backbone interact. energy: -0.354 local terms energy: -61.473284 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -11.197 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -133.067803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.067803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.067803 (E_RNA) where: Base-Base interactions energy: -63.233 where: short stacking energy: -38.499 Base-Backbone interact. energy: -0.404 local terms energy: -69.431017 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -2.135 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: 359 Temperature: 0.900000 Total energy: -224.903065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.903065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.937372 (E_RNA) where: Base-Base interactions energy: -132.689 where: short stacking energy: -85.130 Base-Backbone interact. energy: 4.526 local terms energy: -96.773605 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -19.096 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -230.833259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.833259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.839441 (E_RNA) where: Base-Base interactions energy: -128.570 where: short stacking energy: -89.807 Base-Backbone interact. energy: -0.018 local terms energy: -102.251209 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -25.191 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -208.902535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.902535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.115442 (E_RNA) where: Base-Base interactions energy: -116.215 where: short stacking energy: -69.594 Base-Backbone interact. energy: -0.217 local terms energy: -92.683689 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -18.720 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -224.131902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.131902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.153536 (E_RNA) where: Base-Base interactions energy: -123.507 where: short stacking energy: -76.839 Base-Backbone interact. energy: -0.034 local terms energy: -100.612503 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -23.386 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -172.707257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.707257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.717934 (E_RNA) where: Base-Base interactions energy: -92.145 where: short stacking energy: -52.222 Base-Backbone interact. energy: 0.187 local terms energy: -80.760263 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -10.546 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -180.717653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.717653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.717653 (E_RNA) where: Base-Base interactions energy: -89.437 where: short stacking energy: -51.398 Base-Backbone interact. energy: -0.693 local terms energy: -90.587623 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -13.894 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: 359 Temperature: 1.200000 Total energy: -153.870156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.870156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.893996 (E_RNA) where: Base-Base interactions energy: -79.498 where: short stacking energy: -44.805 Base-Backbone interact. energy: -0.421 local terms energy: -73.974794 where: bonds (distance) C4'-P energy: -11.041 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 0.024 (S_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: 359 Temperature: 1.250000 Total energy: -145.688462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.688462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.822705 (E_RNA) where: Base-Base interactions energy: -76.184 where: short stacking energy: -48.493 Base-Backbone interact. energy: -0.206 local terms energy: -69.432815 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -0.959 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -140.207670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.207670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.216433 (E_RNA) where: Base-Base interactions energy: -78.319 where: short stacking energy: -50.998 Base-Backbone interact. energy: -0.095 local terms energy: -61.803167 where: bonds (distance) C4'-P energy: -9.852 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -5.412 tors. eta vs tors. theta energy: -12.321 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -132.171204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.171204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.183932 (E_RNA) where: Base-Base interactions energy: -67.045 where: short stacking energy: -38.982 Base-Backbone interact. energy: -0.057 local terms energy: -65.081803 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -4.142 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -218.334871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.334871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.335683 (E_RNA) where: Base-Base interactions energy: -119.654 where: short stacking energy: -73.161 Base-Backbone interact. energy: -0.072 local terms energy: -98.610156 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 0.001 (S_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: 360 Temperature: 0.950000 Total energy: -233.262124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.262124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.281565 (E_RNA) where: Base-Base interactions energy: -128.016 where: short stacking energy: -83.495 Base-Backbone interact. energy: -0.003 local terms energy: -105.262643 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -24.166 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -191.675624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.675624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.675624 (E_RNA) where: Base-Base interactions energy: -105.625 where: short stacking energy: -55.354 Base-Backbone interact. energy: -0.149 local terms energy: -85.901303 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -11.020 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: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -198.301456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.301456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.775193 (E_RNA) where: Base-Base interactions energy: -101.944 where: short stacking energy: -61.349 Base-Backbone interact. energy: -0.123 local terms energy: -96.708544 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -17.550 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -176.816328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.816328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.816328 (E_RNA) where: Base-Base interactions energy: -92.735 where: short stacking energy: -63.695 Base-Backbone interact. energy: -0.642 local terms energy: -83.438919 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -10.975 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: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -160.090044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.090044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.090044 (E_RNA) where: Base-Base interactions energy: -88.809 where: short stacking energy: -48.601 Base-Backbone interact. energy: 0.721 local terms energy: -72.002084 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -6.965 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -12.135 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: 360 Temperature: 1.200000 Total energy: -160.508720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.508720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.686198 (E_RNA) where: Base-Base interactions energy: -83.145 where: short stacking energy: -47.700 Base-Backbone interact. energy: -0.518 local terms energy: -77.023314 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -3.623 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -149.712685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.712685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.712685 (E_RNA) where: Base-Base interactions energy: -76.445 where: short stacking energy: -45.973 Base-Backbone interact. energy: 0.703 local terms energy: -73.971085 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -5.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -155.435620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.435620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.435620 (E_RNA) where: Base-Base interactions energy: -74.693 where: short stacking energy: -47.195 Base-Backbone interact. energy: -0.299 local terms energy: -80.443346 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -8.194 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: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -141.668491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.668491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.689677 (E_RNA) where: Base-Base interactions energy: -67.430 where: short stacking energy: -46.629 Base-Backbone interact. energy: -0.208 local terms energy: -74.051110 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -9.390 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -230.453629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.453629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.453629 (E_RNA) where: Base-Base interactions energy: -131.905 where: short stacking energy: -88.144 Base-Backbone interact. energy: -0.007 local terms energy: -98.542071 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -25.449 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -203.890534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.890534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.916909 (E_RNA) where: Base-Base interactions energy: -118.542 where: short stacking energy: -63.650 Base-Backbone interact. energy: -0.399 local terms energy: -84.975927 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -17.244 Dist. restrs. and SS energy: 0.026 (S_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: -200.828499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.828499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.828499 (E_RNA) where: Base-Base interactions energy: -110.698 where: short stacking energy: -63.875 Base-Backbone interact. energy: -0.152 local terms energy: -89.979071 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -13.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -212.672410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.672410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.771899 (E_RNA) where: Base-Base interactions energy: -114.570 where: short stacking energy: -79.970 Base-Backbone interact. energy: -0.098 local terms energy: -98.104011 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -197.754522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.754522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.763537 (E_RNA) where: Base-Base interactions energy: -113.817 where: short stacking energy: -77.015 Base-Backbone interact. energy: -0.007 local terms energy: -83.939284 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -16.331 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -168.137103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.137103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.137103 (E_RNA) where: Base-Base interactions energy: -89.113 where: short stacking energy: -59.217 Base-Backbone interact. energy: -0.101 local terms energy: -78.922209 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -11.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -161.483231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.483231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.585253 (E_RNA) where: Base-Base interactions energy: -90.131 where: short stacking energy: -56.229 Base-Backbone interact. energy: -0.100 local terms energy: -71.354194 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -6.211 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -168.684272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.684272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.684272 (E_RNA) where: Base-Base interactions energy: -97.700 where: short stacking energy: -59.462 Base-Backbone interact. energy: -0.290 local terms energy: -70.694793 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -9.171 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: 361 Temperature: 1.300000 Total energy: -131.963395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.963395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.021111 (E_RNA) where: Base-Base interactions energy: -68.032 where: short stacking energy: -39.243 Base-Backbone interact. energy: -0.504 local terms energy: -63.484902 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -5.925 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -142.591777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.591777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.591777 (E_RNA) where: Base-Base interactions energy: -77.278 where: short stacking energy: -48.523 Base-Backbone interact. energy: -0.031 local terms energy: -65.283422 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -3.875 tors. eta vs tors. theta energy: -7.230 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: 362 Temperature: 0.900000 Total energy: -233.415965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.415965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.419987 (E_RNA) where: Base-Base interactions energy: -129.421 where: short stacking energy: -84.097 Base-Backbone interact. energy: -0.090 local terms energy: -103.909010 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -21.139 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -222.815270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.815270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.815270 (E_RNA) where: Base-Base interactions energy: -131.675 where: short stacking energy: -83.324 Base-Backbone interact. energy: -0.250 local terms energy: -90.891122 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -20.870 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: 362 Temperature: 1.000000 Total energy: -206.978017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.978017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.112718 (E_RNA) where: Base-Base interactions energy: -115.664 where: short stacking energy: -74.279 Base-Backbone interact. energy: -0.271 local terms energy: -91.177399 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -189.202154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.202154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.353450 (E_RNA) where: Base-Base interactions energy: -98.110 where: short stacking energy: -60.816 Base-Backbone interact. energy: -0.375 local terms energy: -90.868202 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -15.073 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -215.728316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.728316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.131751 (E_RNA) where: Base-Base interactions energy: -116.210 where: short stacking energy: -79.682 Base-Backbone interact. energy: -0.102 local terms energy: -99.819874 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -25.634 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -173.583069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.583069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.893566 (E_RNA) where: Base-Base interactions energy: -89.234 where: short stacking energy: -58.510 Base-Backbone interact. energy: -0.022 local terms energy: -84.636674 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -13.720 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -171.006827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.006827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.052070 (E_RNA) where: Base-Base interactions energy: -94.114 where: short stacking energy: -57.120 Base-Backbone interact. energy: -0.212 local terms energy: -76.725966 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -9.523 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -153.525494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.525494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.886980 (E_RNA) where: Base-Base interactions energy: -79.899 where: short stacking energy: -52.311 Base-Backbone interact. energy: 0.787 local terms energy: -74.775371 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -10.840 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -149.549341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.549341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.632581 (E_RNA) where: Base-Base interactions energy: -84.095 where: short stacking energy: -50.108 Base-Backbone interact. energy: -0.216 local terms energy: -65.321820 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -5.439 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -161.388408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.388408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.725214 (E_RNA) where: Base-Base interactions energy: -88.692 where: short stacking energy: -49.076 Base-Backbone interact. energy: 0.647 local terms energy: -73.681105 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -8.068 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -236.340909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.340909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.340909 (E_RNA) where: Base-Base interactions energy: -135.470 where: short stacking energy: -81.210 Base-Backbone interact. energy: -0.084 local terms energy: -100.787667 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -25.225 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: 363 Temperature: 0.950000 Total energy: -243.956690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.956690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.088547 (E_RNA) where: Base-Base interactions energy: -140.413 where: short stacking energy: -88.054 Base-Backbone interact. energy: -0.280 local terms energy: -103.395314 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -197.418677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.418677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.484672 (E_RNA) where: Base-Base interactions energy: -105.671 where: short stacking energy: -66.575 Base-Backbone interact. energy: -0.042 local terms energy: -91.772146 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -15.564 Dist. restrs. and SS energy: 0.066 (S_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: -199.238284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.238284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.380595 (E_RNA) where: Base-Base interactions energy: -118.092 where: short stacking energy: -80.289 Base-Backbone interact. energy: 0.990 local terms energy: -82.278785 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -15.445 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -180.904191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.904191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.971161 (E_RNA) where: Base-Base interactions energy: -101.374 where: short stacking energy: -66.809 Base-Backbone interact. energy: -0.262 local terms energy: -79.334807 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -9.126 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -173.255769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.255769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.278342 (E_RNA) where: Base-Base interactions energy: -95.294 where: short stacking energy: -62.617 Base-Backbone interact. energy: -0.140 local terms energy: -77.844983 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -170.678735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.678735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.857582 (E_RNA) where: Base-Base interactions energy: -97.769 where: short stacking energy: -61.289 Base-Backbone interact. energy: 1.036 local terms energy: -74.124625 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -10.298 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -155.167179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.167179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.167179 (E_RNA) where: Base-Base interactions energy: -74.654 where: short stacking energy: -47.178 Base-Backbone interact. energy: -0.456 local terms energy: -80.056310 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -9.428 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: 363 Temperature: 1.300000 Total energy: -146.879871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.879871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.975717 (E_RNA) where: Base-Base interactions energy: -71.248 where: short stacking energy: -40.279 Base-Backbone interact. energy: -0.366 local terms energy: -75.361771 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -9.002 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -142.228879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.228879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.275114 (E_RNA) where: Base-Base interactions energy: -82.057 where: short stacking energy: -42.114 Base-Backbone interact. energy: -0.171 local terms energy: -60.046911 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -247.305464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.305464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.387954 (E_RNA) where: Base-Base interactions energy: -136.054 where: short stacking energy: -86.557 Base-Backbone interact. energy: -0.033 local terms energy: -111.301640 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -219.526709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.526709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.531079 (E_RNA) where: Base-Base interactions energy: -125.888 where: short stacking energy: -85.786 Base-Backbone interact. energy: 0.301 local terms energy: -93.943721 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -19.923 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -205.256636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.256636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.256636 (E_RNA) where: Base-Base interactions energy: -113.032 where: short stacking energy: -77.270 Base-Backbone interact. energy: -0.143 local terms energy: -92.081937 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -18.874 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -207.838046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.838046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.577385 (E_RNA) where: Base-Base interactions energy: -120.019 where: short stacking energy: -76.442 Base-Backbone interact. energy: 0.146 local terms energy: -88.703746 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -167.539391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.539391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.539391 (E_RNA) where: Base-Base interactions energy: -94.376 where: short stacking energy: -64.887 Base-Backbone interact. energy: -0.290 local terms energy: -72.873731 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -7.905 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: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -158.178544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.178544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.189910 (E_RNA) where: Base-Base interactions energy: -75.369 where: short stacking energy: -34.023 Base-Backbone interact. energy: -0.180 local terms energy: -82.640824 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -8.230 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -162.018708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.018708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.053077 (E_RNA) where: Base-Base interactions energy: -85.092 where: short stacking energy: -52.389 Base-Backbone interact. energy: -0.320 local terms energy: -76.640762 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -9.687 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -147.568301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.568301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.625142 (E_RNA) where: Base-Base interactions energy: -74.457 where: short stacking energy: -42.940 Base-Backbone interact. energy: 0.126 local terms energy: -73.293726 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -6.033 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -147.201609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.201609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.207819 (E_RNA) where: Base-Base interactions energy: -67.402 where: short stacking energy: -40.353 Base-Backbone interact. energy: -0.105 local terms energy: -79.700102 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -9.096 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -147.641652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.641652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.641652 (E_RNA) where: Base-Base interactions energy: -81.152 where: short stacking energy: -38.272 Base-Backbone interact. energy: 0.212 local terms energy: -66.701692 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -12.289 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: 365 Temperature: 0.900000 Total energy: -228.258162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.258162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.258162 (E_RNA) where: Base-Base interactions energy: -124.397 where: short stacking energy: -83.276 Base-Backbone interact. energy: -0.272 local terms energy: -103.588828 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -19.777 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: 365 Temperature: 0.950000 Total energy: -214.755865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.755865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.767721 (E_RNA) where: Base-Base interactions energy: -116.236 where: short stacking energy: -83.000 Base-Backbone interact. energy: -0.165 local terms energy: -98.366506 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -210.534938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.534938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.534938 (E_RNA) where: Base-Base interactions energy: -116.991 where: short stacking energy: -62.654 Base-Backbone interact. energy: -0.138 local terms energy: -93.405910 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -17.130 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: 365 Temperature: 1.050000 Total energy: -214.469973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.469973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.469973 (E_RNA) where: Base-Base interactions energy: -124.041 where: short stacking energy: -79.572 Base-Backbone interact. energy: 0.434 local terms energy: -90.863715 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -18.146 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: 365 Temperature: 1.100000 Total energy: -177.318137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.318137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.328447 (E_RNA) where: Base-Base interactions energy: -102.082 where: short stacking energy: -59.435 Base-Backbone interact. energy: -0.265 local terms energy: -74.981943 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -11.902 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -164.178858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.178858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.195173 (E_RNA) where: Base-Base interactions energy: -91.101 where: short stacking energy: -51.132 Base-Backbone interact. energy: -0.250 local terms energy: -72.844113 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: 0.016 (S_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: 365 Temperature: 1.200000 Total energy: -166.395408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.395408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.395408 (E_RNA) where: Base-Base interactions energy: -91.488 where: short stacking energy: -62.055 Base-Backbone interact. energy: -0.067 local terms energy: -74.840639 where: bonds (distance) C4'-P energy: -8.862 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -15.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -146.421778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.421778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.421778 (E_RNA) where: Base-Base interactions energy: -79.936 where: short stacking energy: -50.394 Base-Backbone interact. energy: -0.167 local terms energy: -66.318064 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -9.110 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: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -152.150198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.150198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.558039 (E_RNA) where: Base-Base interactions energy: -76.902 where: short stacking energy: -45.683 Base-Backbone interact. energy: -0.575 local terms energy: -75.080659 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -9.855 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -131.248457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.248457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.251253 (E_RNA) where: Base-Base interactions energy: -69.519 where: short stacking energy: -37.333 Base-Backbone interact. energy: -0.111 local terms energy: -61.620375 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -6.869 tors. eta vs tors. theta energy: -2.222 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -249.541686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.541686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.558021 (E_RNA) where: Base-Base interactions energy: -138.116 where: short stacking energy: -95.019 Base-Backbone interact. energy: -0.003 local terms energy: -111.439060 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -28.032 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. 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: -239.043018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.043018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.252128 (E_RNA) where: Base-Base interactions energy: -129.333 where: short stacking energy: -85.158 Base-Backbone interact. energy: -0.145 local terms energy: -109.774416 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -25.667 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -222.240906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.240906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.240906 (E_RNA) where: Base-Base interactions energy: -123.319 where: short stacking energy: -86.623 Base-Backbone interact. energy: -0.117 local terms energy: -98.805201 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -20.689 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: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -197.475328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.475328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.479935 (E_RNA) where: Base-Base interactions energy: -104.680 where: short stacking energy: -62.476 Base-Backbone interact. energy: 1.324 local terms energy: -94.123927 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -170.097496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.097496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.097496 (E_RNA) where: Base-Base interactions energy: -98.824 where: short stacking energy: -53.229 Base-Backbone interact. energy: 0.240 local terms energy: -71.513526 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -8.617 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: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -177.072464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.072464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.072464 (E_RNA) where: Base-Base interactions energy: -101.386 where: short stacking energy: -59.912 Base-Backbone interact. energy: -0.279 local terms energy: -75.407215 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -9.046 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: 366 Temperature: 1.200000 Total energy: -159.262887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.262887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.262887 (E_RNA) where: Base-Base interactions energy: -77.349 where: short stacking energy: -47.712 Base-Backbone interact. energy: 0.949 local terms energy: -82.862582 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -8.630 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: 366 Temperature: 1.250000 Total energy: -152.178437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.178437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.454888 (E_RNA) where: Base-Base interactions energy: -87.678 where: short stacking energy: -54.791 Base-Backbone interact. energy: -0.236 local terms energy: -64.540849 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -5.916 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -151.474945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.474945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.639151 (E_RNA) where: Base-Base interactions energy: -76.170 where: short stacking energy: -46.735 Base-Backbone interact. energy: 0.652 local terms energy: -76.120980 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -8.688 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -148.480773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.480773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.480773 (E_RNA) where: Base-Base interactions energy: -71.675 where: short stacking energy: -36.965 Base-Backbone interact. energy: -0.449 local terms energy: -76.356840 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -4.823 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: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -222.718061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.718061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.718061 (E_RNA) where: Base-Base interactions energy: -127.136 where: short stacking energy: -78.956 Base-Backbone interact. energy: -0.239 local terms energy: -95.343309 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -20.228 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: 367 Temperature: 0.950000 Total energy: -219.467352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.467352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.762770 (E_RNA) where: Base-Base interactions energy: -116.998 where: short stacking energy: -83.946 Base-Backbone interact. energy: -0.003 local terms energy: -102.761646 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -226.442571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.442571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.442571 (E_RNA) where: Base-Base interactions energy: -127.543 where: short stacking energy: -82.288 Base-Backbone interact. energy: -0.166 local terms energy: -98.733655 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -22.455 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: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -199.465771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.465771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.506029 (E_RNA) where: Base-Base interactions energy: -115.116 where: short stacking energy: -72.634 Base-Backbone interact. energy: -0.201 local terms energy: -84.188459 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -15.798 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -173.757475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.757475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.758502 (E_RNA) where: Base-Base interactions energy: -96.241 where: short stacking energy: -66.348 Base-Backbone interact. energy: -0.190 local terms energy: -77.327514 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -15.444 Dist. restrs. and SS energy: 0.001 (S_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: 367 Temperature: 1.150000 Total energy: -182.945843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.945843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.945843 (E_RNA) where: Base-Base interactions energy: -95.388 where: short stacking energy: -55.683 Base-Backbone interact. energy: -0.022 local terms energy: -87.535533 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -10.042 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: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -172.022929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.022929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.022929 (E_RNA) where: Base-Base interactions energy: -94.827 where: short stacking energy: -61.029 Base-Backbone interact. energy: -0.097 local terms energy: -77.098261 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -13.516 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: 367 Temperature: 1.250000 Total energy: -144.571051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.571051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.614258 (E_RNA) where: Base-Base interactions energy: -72.057 where: short stacking energy: -40.355 Base-Backbone interact. energy: -0.175 local terms energy: -72.382917 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -5.715 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -140.040275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.040275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.218559 (E_RNA) where: Base-Base interactions energy: -68.606 where: short stacking energy: -39.134 Base-Backbone interact. energy: -0.222 local terms energy: -71.390300 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: 0.711 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -129.931787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.931787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.968909 (E_RNA) where: Base-Base interactions energy: -61.682 where: short stacking energy: -32.515 Base-Backbone interact. energy: -0.218 local terms energy: -68.069218 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: 1.269 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -220.492399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.492399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.507388 (E_RNA) where: Base-Base interactions energy: -126.338 where: short stacking energy: -81.822 Base-Backbone interact. energy: 1.194 local terms energy: -95.362665 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -21.171 Dist. restrs. and SS energy: 0.015 (S_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: 368 Temperature: 0.950000 Total energy: -218.418202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.418202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.418202 (E_RNA) where: Base-Base interactions energy: -127.743 where: short stacking energy: -78.116 Base-Backbone interact. energy: 0.191 local terms energy: -90.865857 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -12.835 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: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -215.413195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.413195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.443369 (E_RNA) where: Base-Base interactions energy: -114.155 where: short stacking energy: -75.708 Base-Backbone interact. energy: -0.253 local terms energy: -101.035406 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -17.965 Dist. restrs. and SS energy: 0.030 (S_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: 368 Temperature: 1.050000 Total energy: -195.687304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.687304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.749906 (E_RNA) where: Base-Base interactions energy: -106.585 where: short stacking energy: -61.640 Base-Backbone interact. energy: 0.043 local terms energy: -89.207830 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -16.968 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -192.694386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.694386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.694386 (E_RNA) where: Base-Base interactions energy: -110.268 where: short stacking energy: -58.810 Base-Backbone interact. energy: -0.037 local terms energy: -82.389152 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -13.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -162.004084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.004084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.130326 (E_RNA) where: Base-Base interactions energy: -73.964 where: short stacking energy: -45.362 Base-Backbone interact. energy: -0.178 local terms energy: -87.988155 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -12.525 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -175.783608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.783608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.886398 (E_RNA) where: Base-Base interactions energy: -98.268 where: short stacking energy: -57.525 Base-Backbone interact. energy: 0.737 local terms energy: -78.355493 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -12.984 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -178.495982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.495982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.643628 (E_RNA) where: Base-Base interactions energy: -93.679 where: short stacking energy: -55.031 Base-Backbone interact. energy: -0.142 local terms energy: -84.821939 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -10.538 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -142.157722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.157722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.306582 (E_RNA) where: Base-Base interactions energy: -64.518 where: short stacking energy: -40.380 Base-Backbone interact. energy: -0.150 local terms energy: -77.639079 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -5.279 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -134.310946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.310946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.381999 (E_RNA) where: Base-Base interactions energy: -73.508 where: short stacking energy: -36.660 Base-Backbone interact. energy: 1.274 local terms energy: -62.148485 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -3.994 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -237.192316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.192316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.192316 (E_RNA) where: Base-Base interactions energy: -132.037 where: short stacking energy: -91.555 Base-Backbone interact. energy: 0.060 local terms energy: -105.215075 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -24.518 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: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -223.001434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.001434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.001434 (E_RNA) where: Base-Base interactions energy: -118.846 where: short stacking energy: -78.756 Base-Backbone interact. energy: -0.048 local terms energy: -104.106905 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -219.063172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.063172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.084950 (E_RNA) where: Base-Base interactions energy: -121.039 where: short stacking energy: -77.878 Base-Backbone interact. energy: -0.313 local terms energy: -97.733260 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -209.015915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.015915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.049279 (E_RNA) where: Base-Base interactions energy: -116.575 where: short stacking energy: -75.712 Base-Backbone interact. energy: -0.069 local terms energy: -92.405200 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -16.087 Dist. restrs. and SS energy: 0.033 (S_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: 369 Temperature: 1.100000 Total energy: -198.120971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.120971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.120971 (E_RNA) where: Base-Base interactions energy: -110.423 where: short stacking energy: -66.615 Base-Backbone interact. energy: 2.122 local terms energy: -89.820598 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -19.046 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: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -164.979548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.979548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.979548 (E_RNA) where: Base-Base interactions energy: -92.661 where: short stacking energy: -52.838 Base-Backbone interact. energy: -0.491 local terms energy: -71.827155 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -9.157 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: 369 Temperature: 1.200000 Total energy: -158.587986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.587986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.634429 (E_RNA) where: Base-Base interactions energy: -77.455 where: short stacking energy: -35.651 Base-Backbone interact. energy: -0.247 local terms energy: -80.931768 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -6.701 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -149.946367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.946367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.946367 (E_RNA) where: Base-Base interactions energy: -73.722 where: short stacking energy: -43.290 Base-Backbone interact. energy: 0.685 local terms energy: -76.909242 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -11.755 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: 369 Temperature: 1.300000 Total energy: -171.028725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.028725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.028725 (E_RNA) where: Base-Base interactions energy: -99.219 where: short stacking energy: -58.042 Base-Backbone interact. energy: -0.198 local terms energy: -71.611187 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -9.534 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: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -149.942002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.942002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.942002 (E_RNA) where: Base-Base interactions energy: -77.025 where: short stacking energy: -39.787 Base-Backbone interact. energy: -0.366 local terms energy: -72.551542 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -10.301 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: 370 Temperature: 0.900000 Total energy: -232.074561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.074561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.074561 (E_RNA) where: Base-Base interactions energy: -136.142 where: short stacking energy: -90.209 Base-Backbone interact. energy: -0.353 local terms energy: -95.579413 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -231.874323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.874323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.897317 (E_RNA) where: Base-Base interactions energy: -137.148 where: short stacking energy: -91.551 Base-Backbone interact. energy: -0.001 local terms energy: -94.748639 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -213.238080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.238080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.258508 (E_RNA) where: Base-Base interactions energy: -123.425 where: short stacking energy: -83.689 Base-Backbone interact. energy: 1.176 local terms energy: -91.009819 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -18.687 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -193.301603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.301603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.301603 (E_RNA) where: Base-Base interactions energy: -107.692 where: short stacking energy: -67.988 Base-Backbone interact. energy: -0.108 local terms energy: -85.502057 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -11.961 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: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -161.452903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.452903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.455986 (E_RNA) where: Base-Base interactions energy: -81.110 where: short stacking energy: -41.959 Base-Backbone interact. energy: -0.883 local terms energy: -79.462794 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -8.893 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -204.160885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.160885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.160885 (E_RNA) where: Base-Base interactions energy: -103.195 where: short stacking energy: -68.174 Base-Backbone interact. energy: -0.062 local terms energy: -100.903798 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -24.928 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: 370 Temperature: 1.200000 Total energy: -159.512760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.512760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.557894 (E_RNA) where: Base-Base interactions energy: -84.611 where: short stacking energy: -53.026 Base-Backbone interact. energy: -0.405 local terms energy: -74.541872 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -8.545 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -137.115146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.115146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.135725 (E_RNA) where: Base-Base interactions energy: -69.402 where: short stacking energy: -38.972 Base-Backbone interact. energy: -0.072 local terms energy: -67.661805 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -1.700 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -139.188507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.188507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.197468 (E_RNA) where: Base-Base interactions energy: -67.393 where: short stacking energy: -45.160 Base-Backbone interact. energy: -0.173 local terms energy: -71.631232 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -5.342 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -156.653954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.653954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.666111 (E_RNA) where: Base-Base interactions energy: -91.288 where: short stacking energy: -52.443 Base-Backbone interact. energy: -0.254 local terms energy: -65.124729 where: bonds (distance) C4'-P energy: -8.274 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -11.391 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -242.770056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.770056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.770056 (E_RNA) where: Base-Base interactions energy: -147.083 where: short stacking energy: -90.412 Base-Backbone interact. energy: -0.024 local terms energy: -95.663193 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -23.159 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: 371 Temperature: 0.950000 Total energy: -229.491179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.491179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.512542 (E_RNA) where: Base-Base interactions energy: -122.680 where: short stacking energy: -74.859 Base-Backbone interact. energy: -0.040 local terms energy: -106.793429 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -22.904 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -221.429051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.429051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.429051 (E_RNA) where: Base-Base interactions energy: -131.625 where: short stacking energy: -87.332 Base-Backbone interact. energy: -0.020 local terms energy: -89.784378 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -25.200 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: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -170.705749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.705749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.705749 (E_RNA) where: Base-Base interactions energy: -95.019 where: short stacking energy: -58.381 Base-Backbone interact. energy: -0.852 local terms energy: -74.834162 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: -10.632 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: 371 Temperature: 1.100000 Total energy: -185.936832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.936832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.939486 (E_RNA) where: Base-Base interactions energy: -97.120 where: short stacking energy: -62.197 Base-Backbone interact. energy: -0.036 local terms energy: -88.783644 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -11.790 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -186.507494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.507494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.539012 (E_RNA) where: Base-Base interactions energy: -96.127 where: short stacking energy: -61.062 Base-Backbone interact. energy: -0.145 local terms energy: -90.267153 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -19.743 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -171.459487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.459487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.459487 (E_RNA) where: Base-Base interactions energy: -91.137 where: short stacking energy: -51.018 Base-Backbone interact. energy: 0.148 local terms energy: -80.469546 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -11.012 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: 371 Temperature: 1.250000 Total energy: -141.689303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.689303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.876141 (E_RNA) where: Base-Base interactions energy: -73.976 where: short stacking energy: -46.244 Base-Backbone interact. energy: -0.173 local terms energy: -67.726532 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -6.778 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -154.891393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.891393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.934539 (E_RNA) where: Base-Base interactions energy: -71.824 where: short stacking energy: -47.239 Base-Backbone interact. energy: -0.343 local terms energy: -82.766984 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -11.420 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. 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: -144.023536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.023536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.116939 (E_RNA) where: Base-Base interactions energy: -71.461 where: short stacking energy: -45.900 Base-Backbone interact. energy: -0.175 local terms energy: -72.480748 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -5.548 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -261.220468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.220468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.252004 (E_RNA) where: Base-Base interactions energy: -148.882 where: short stacking energy: -103.296 Base-Backbone interact. energy: -0.006 local terms energy: -112.364605 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -221.106565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.106565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.106565 (E_RNA) where: Base-Base interactions energy: -123.942 where: short stacking energy: -81.944 Base-Backbone interact. energy: -0.064 local terms energy: -97.100149 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -23.438 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -207.483943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.483943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.483943 (E_RNA) where: Base-Base interactions energy: -118.171 where: short stacking energy: -71.152 Base-Backbone interact. energy: -0.188 local terms energy: -89.124403 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -15.583 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: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -173.719738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.719738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.719738 (E_RNA) where: Base-Base interactions energy: -85.885 where: short stacking energy: -54.981 Base-Backbone interact. energy: 0.032 local terms energy: -87.867227 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -8.081 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: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -185.428327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.428327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.428327 (E_RNA) where: Base-Base interactions energy: -105.882 where: short stacking energy: -63.876 Base-Backbone interact. energy: -0.268 local terms energy: -79.277501 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -14.824 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: 372 Temperature: 1.150000 Total energy: -180.752875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.752875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.810254 (E_RNA) where: Base-Base interactions energy: -100.657 where: short stacking energy: -58.843 Base-Backbone interact. energy: -0.157 local terms energy: -79.995725 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -12.302 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -14.260 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -176.829512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.829512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.944823 (E_RNA) where: Base-Base interactions energy: -93.295 where: short stacking energy: -51.630 Base-Backbone interact. energy: -0.418 local terms energy: -83.231852 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -7.731 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -149.087159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.087159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.087159 (E_RNA) where: Base-Base interactions energy: -81.265 where: short stacking energy: -46.925 Base-Backbone interact. energy: -0.205 local terms energy: -67.617345 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -13.185 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -4.438 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: 372 Temperature: 1.300000 Total energy: -133.307942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.307942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.307942 (E_RNA) where: Base-Base interactions energy: -57.255 where: short stacking energy: -32.507 Base-Backbone interact. energy: -0.168 local terms energy: -75.885393 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -0.663 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: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -141.860091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.860091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.914685 (E_RNA) where: Base-Base interactions energy: -77.435 where: short stacking energy: -48.425 Base-Backbone interact. energy: -0.227 local terms energy: -64.252638 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -6.234 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -244.521681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.521681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.721964 (E_RNA) where: Base-Base interactions energy: -138.046 where: short stacking energy: -95.243 Base-Backbone interact. energy: -0.026 local terms energy: -106.649376 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -25.755 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -228.211718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.211718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.264052 (E_RNA) where: Base-Base interactions energy: -128.119 where: short stacking energy: -90.811 Base-Backbone interact. energy: -0.101 local terms energy: -100.044249 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -26.237 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -211.864027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.864027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.864027 (E_RNA) where: Base-Base interactions energy: -113.830 where: short stacking energy: -76.395 Base-Backbone interact. energy: -0.082 local terms energy: -97.951877 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -22.579 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: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -197.996797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.996797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.996797 (E_RNA) where: Base-Base interactions energy: -110.663 where: short stacking energy: -68.556 Base-Backbone interact. energy: -0.092 local terms energy: -87.241480 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -17.702 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: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -161.945490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.945490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.969077 (E_RNA) where: Base-Base interactions energy: -80.943 where: short stacking energy: -50.904 Base-Backbone interact. energy: -0.214 local terms energy: -80.812101 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -5.544 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -162.064876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.064876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.078055 (E_RNA) where: Base-Base interactions energy: -82.228 where: short stacking energy: -53.793 Base-Backbone interact. energy: -0.144 local terms energy: -79.706135 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -9.694 Dist. restrs. and SS energy: 0.013 (S_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: 373 Temperature: 1.200000 Total energy: -164.104504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.104504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.224175 (E_RNA) where: Base-Base interactions energy: -89.419 where: short stacking energy: -51.363 Base-Backbone interact. energy: -0.285 local terms energy: -74.519552 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -10.947 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -162.508647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.508647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.520431 (E_RNA) where: Base-Base interactions energy: -86.508 where: short stacking energy: -62.052 Base-Backbone interact. energy: -0.247 local terms energy: -75.765567 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -11.949 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -133.676369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.676369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.841617 (E_RNA) where: Base-Base interactions energy: -63.082 where: short stacking energy: -38.618 Base-Backbone interact. energy: -0.313 local terms energy: -70.446532 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -1.960 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -156.203342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.203342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.209610 (E_RNA) where: Base-Base interactions energy: -83.027 where: short stacking energy: -52.027 Base-Backbone interact. energy: -0.673 local terms energy: -72.510124 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -4.218 tors. eta vs tors. theta energy: -12.114 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -236.581650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.581650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.601975 (E_RNA) where: Base-Base interactions energy: -128.651 where: short stacking energy: -89.196 Base-Backbone interact. energy: -0.104 local terms energy: -107.846971 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -26.378 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -227.414611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.414611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.537745 (E_RNA) where: Base-Base interactions energy: -125.242 where: short stacking energy: -84.541 Base-Backbone interact. energy: -0.078 local terms energy: -102.217388 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -25.454 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -208.293988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.293988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.305025 (E_RNA) where: Base-Base interactions energy: -115.655 where: short stacking energy: -79.210 Base-Backbone interact. energy: -0.186 local terms energy: -92.463463 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -19.191 Dist. restrs. and SS energy: 0.011 (S_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: -190.061551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.061551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.065038 (E_RNA) where: Base-Base interactions energy: -100.986 where: short stacking energy: -70.387 Base-Backbone interact. energy: 0.580 local terms energy: -89.659213 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -13.671 Dist. restrs. and SS energy: 0.003 (S_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: 374 Temperature: 1.100000 Total energy: -185.190483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.190483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.190483 (E_RNA) where: Base-Base interactions energy: -95.407 where: short stacking energy: -56.490 Base-Backbone interact. energy: -0.615 local terms energy: -89.168040 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -12.344 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: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -163.446257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.446257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.446257 (E_RNA) where: Base-Base interactions energy: -79.556 where: short stacking energy: -45.711 Base-Backbone interact. energy: -0.660 local terms energy: -83.230230 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -9.309 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: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -149.518391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.518391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.518391 (E_RNA) where: Base-Base interactions energy: -68.904 where: short stacking energy: -42.226 Base-Backbone interact. energy: -0.103 local terms energy: -80.512009 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -8.187 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: 374 Temperature: 1.250000 Total energy: -156.165952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.165952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.374938 (E_RNA) where: Base-Base interactions energy: -80.948 where: short stacking energy: -44.788 Base-Backbone interact. energy: 0.208 local terms energy: -75.634651 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -4.863 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -129.603270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.603270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.643871 (E_RNA) where: Base-Base interactions energy: -71.122 where: short stacking energy: -42.632 Base-Backbone interact. energy: 2.185 local terms energy: -60.706794 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -10.248 flat angles P-C4'-P energy: -6.643 tors. eta vs tors. theta energy: -10.447 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -119.394985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.394985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.475796 (E_RNA) where: Base-Base interactions energy: -57.055 where: short stacking energy: -31.051 Base-Backbone interact. energy: -0.050 local terms energy: -62.370690 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: 1.781 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -240.397652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.397652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.397652 (E_RNA) where: Base-Base interactions energy: -134.513 where: short stacking energy: -89.381 Base-Backbone interact. energy: 2.980 local terms energy: -108.864961 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -30.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -236.043487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.043487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.203585 (E_RNA) where: Base-Base interactions energy: -134.096 where: short stacking energy: -90.715 Base-Backbone interact. energy: -0.007 local terms energy: -102.100792 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -28.159 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -216.817511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.817511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.824945 (E_RNA) where: Base-Base interactions energy: -120.450 where: short stacking energy: -74.217 Base-Backbone interact. energy: -0.510 local terms energy: -95.865034 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 0.007 (S_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: 375 Temperature: 1.050000 Total energy: -198.534199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.534199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.534199 (E_RNA) where: Base-Base interactions energy: -106.303 where: short stacking energy: -73.177 Base-Backbone interact. energy: 0.750 local terms energy: -92.981234 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -15.353 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: 375 Temperature: 1.100000 Total energy: -191.683144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.683144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.683144 (E_RNA) where: Base-Base interactions energy: -110.326 where: short stacking energy: -57.620 Base-Backbone interact. energy: -0.391 local terms energy: -80.966122 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -10.592 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: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -161.510560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.510560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.510560 (E_RNA) where: Base-Base interactions energy: -84.002 where: short stacking energy: -53.600 Base-Backbone interact. energy: -0.260 local terms energy: -77.249266 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -8.655 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: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -173.844428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.844428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.981837 (E_RNA) where: Base-Base interactions energy: -91.328 where: short stacking energy: -62.796 Base-Backbone interact. energy: -0.249 local terms energy: -82.404901 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -140.450796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.450796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.601543 (E_RNA) where: Base-Base interactions energy: -73.347 where: short stacking energy: -46.857 Base-Backbone interact. energy: -0.281 local terms energy: -66.973388 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -2.492 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -143.278042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.278042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.669102 (E_RNA) where: Base-Base interactions energy: -64.012 where: short stacking energy: -38.658 Base-Backbone interact. energy: -0.499 local terms energy: -79.158449 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -8.005 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -138.858842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.858842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.870293 (E_RNA) where: Base-Base interactions energy: -69.571 where: short stacking energy: -42.819 Base-Backbone interact. energy: -0.178 local terms energy: -69.121245 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -232.463564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.463564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.535421 (E_RNA) where: Base-Base interactions energy: -136.880 where: short stacking energy: -75.270 Base-Backbone interact. energy: -0.141 local terms energy: -95.514685 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -18.399 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -234.683885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.683885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.683885 (E_RNA) where: Base-Base interactions energy: -135.528 where: short stacking energy: -89.710 Base-Backbone interact. energy: -0.041 local terms energy: -99.114327 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -23.889 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: 376 Temperature: 1.000000 Total energy: -210.075126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.075126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.075126 (E_RNA) where: Base-Base interactions energy: -121.604 where: short stacking energy: -76.607 Base-Backbone interact. energy: -0.124 local terms energy: -88.346236 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -15.946 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -222.313299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.313299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.313299 (E_RNA) where: Base-Base interactions energy: -114.561 where: short stacking energy: -74.691 Base-Backbone interact. energy: 1.878 local terms energy: -109.630277 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -25.097 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: 376 Temperature: 1.100000 Total energy: -205.492408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.492408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.496407 (E_RNA) where: Base-Base interactions energy: -106.506 where: short stacking energy: -72.468 Base-Backbone interact. energy: -0.009 local terms energy: -98.982108 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -173.194690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.194690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.239282 (E_RNA) where: Base-Base interactions energy: -97.013 where: short stacking energy: -56.055 Base-Backbone interact. energy: 3.220 local terms energy: -79.446833 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -10.356 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -185.893131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.893131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.961617 (E_RNA) where: Base-Base interactions energy: -100.482 where: short stacking energy: -57.254 Base-Backbone interact. energy: 1.085 local terms energy: -86.564160 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -16.521 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -158.197147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.197147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.381520 (E_RNA) where: Base-Base interactions energy: -78.351 where: short stacking energy: -47.069 Base-Backbone interact. energy: -0.051 local terms energy: -79.979679 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -8.692 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -148.056861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.056861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.056861 (E_RNA) where: Base-Base interactions energy: -81.804 where: short stacking energy: -38.339 Base-Backbone interact. energy: -0.016 local terms energy: -66.236268 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -4.688 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: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -154.565994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.565994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.606203 (E_RNA) where: Base-Base interactions energy: -78.187 where: short stacking energy: -47.631 Base-Backbone interact. energy: -0.239 local terms energy: -76.179885 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -9.785 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -240.941901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.941901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.941901 (E_RNA) where: Base-Base interactions energy: -128.169 where: short stacking energy: -83.404 Base-Backbone interact. energy: -0.001 local terms energy: -112.771648 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -28.203 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: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -211.085188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.085188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.100249 (E_RNA) where: Base-Base interactions energy: -122.255 where: short stacking energy: -71.797 Base-Backbone interact. energy: -0.080 local terms energy: -88.765311 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -19.432 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -214.164339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.164339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.190686 (E_RNA) where: Base-Base interactions energy: -120.475 where: short stacking energy: -77.073 Base-Backbone interact. energy: -0.144 local terms energy: -93.571414 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -17.340 Dist. restrs. and SS energy: 0.026 (S_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: 377 Temperature: 1.050000 Total energy: -196.321464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.321464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.357707 (E_RNA) where: Base-Base interactions energy: -108.164 where: short stacking energy: -63.515 Base-Backbone interact. energy: -0.117 local terms energy: -88.076627 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -16.045 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -188.423625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.423625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.423625 (E_RNA) where: Base-Base interactions energy: -99.756 where: short stacking energy: -61.583 Base-Backbone interact. energy: -0.086 local terms energy: -88.582156 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -10.752 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: 377 Temperature: 1.150000 Total energy: -165.476650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.476650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.769711 (E_RNA) where: Base-Base interactions energy: -86.139 where: short stacking energy: -59.669 Base-Backbone interact. energy: -0.408 local terms energy: -79.221940 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -10.101 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -161.364258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.364258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.559872 (E_RNA) where: Base-Base interactions energy: -89.806 where: short stacking energy: -51.032 Base-Backbone interact. energy: -0.187 local terms energy: -71.567015 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -7.231 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -174.915822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.915822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.929463 (E_RNA) where: Base-Base interactions energy: -95.867 where: short stacking energy: -55.555 Base-Backbone interact. energy: 0.531 local terms energy: -79.593369 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -18.318 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -129.071868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.071868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.152966 (E_RNA) where: Base-Base interactions energy: -66.368 where: short stacking energy: -38.531 Base-Backbone interact. energy: -0.269 local terms energy: -62.515859 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: 2.661 tors. eta vs tors. theta energy: -0.845 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -136.800714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.800714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.805818 (E_RNA) where: Base-Base interactions energy: -72.070 where: short stacking energy: -46.411 Base-Backbone interact. energy: -0.039 local terms energy: -64.697518 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -11.391 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -7.175 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -244.651049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.651049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.651049 (E_RNA) where: Base-Base interactions energy: -136.267 where: short stacking energy: -96.132 Base-Backbone interact. energy: -0.016 local terms energy: -108.368535 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -26.636 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: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -225.356408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.356408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.435080 (E_RNA) where: Base-Base interactions energy: -130.422 where: short stacking energy: -79.972 Base-Backbone interact. energy: -0.089 local terms energy: -94.924253 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -210.076743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.076743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.078890 (E_RNA) where: Base-Base interactions energy: -117.012 where: short stacking energy: -75.738 Base-Backbone interact. energy: -0.103 local terms energy: -92.963761 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -20.207 Dist. restrs. and SS energy: 0.002 (S_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: 378 Temperature: 1.050000 Total energy: -186.758109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.758109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.793618 (E_RNA) where: Base-Base interactions energy: -102.185 where: short stacking energy: -57.398 Base-Backbone interact. energy: 0.118 local terms energy: -84.726452 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -12.241 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -192.333556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.333556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.350651 (E_RNA) where: Base-Base interactions energy: -106.657 where: short stacking energy: -70.302 Base-Backbone interact. energy: 0.160 local terms energy: -85.854295 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -15.802 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -173.970501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.970501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.280304 (E_RNA) where: Base-Base interactions energy: -93.189 where: short stacking energy: -57.534 Base-Backbone interact. energy: -0.232 local terms energy: -80.859507 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -12.570 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -171.541155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.541155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.594248 (E_RNA) where: Base-Base interactions energy: -88.987 where: short stacking energy: -47.367 Base-Backbone interact. energy: -0.284 local terms energy: -82.323019 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -13.802 Dist. restrs. and SS energy: 0.053 (S_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: 378 Temperature: 1.250000 Total energy: -147.408701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.408701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.416861 (E_RNA) where: Base-Base interactions energy: -70.346 where: short stacking energy: -40.007 Base-Backbone interact. energy: -0.096 local terms energy: -76.974956 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -4.844 Dist. restrs. and SS energy: 0.008 (S_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: 378 Temperature: 1.300000 Total energy: -145.153811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.153811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.176132 (E_RNA) where: Base-Base interactions energy: -75.905 where: short stacking energy: -44.340 Base-Backbone interact. energy: -0.218 local terms energy: -69.053177 where: bonds (distance) C4'-P energy: -10.434 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -9.293 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -127.308185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.308185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.321599 (E_RNA) where: Base-Base interactions energy: -62.280 where: short stacking energy: -39.143 Base-Backbone interact. energy: -0.327 local terms energy: -64.714879 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -1.375 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -244.558005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.558005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.629317 (E_RNA) where: Base-Base interactions energy: -136.793 where: short stacking energy: -89.428 Base-Backbone interact. energy: -0.017 local terms energy: -107.818883 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -230.635999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.635999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.695882 (E_RNA) where: Base-Base interactions energy: -130.611 where: short stacking energy: -92.099 Base-Backbone interact. energy: 0.453 local terms energy: -100.537720 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -27.352 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -211.368040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.368040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.453596 (E_RNA) where: Base-Base interactions energy: -114.718 where: short stacking energy: -69.172 Base-Backbone interact. energy: -0.126 local terms energy: -96.609742 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -196.204349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.204349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.204349 (E_RNA) where: Base-Base interactions energy: -106.023 where: short stacking energy: -61.737 Base-Backbone interact. energy: -0.122 local terms energy: -90.060060 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -6.915 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: 379 Temperature: 1.100000 Total energy: -175.485576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.485576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.501938 (E_RNA) where: Base-Base interactions energy: -93.680 where: short stacking energy: -55.409 Base-Backbone interact. energy: -0.099 local terms energy: -81.722311 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -11.012 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -154.752377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.752377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.752377 (E_RNA) where: Base-Base interactions energy: -80.980 where: short stacking energy: -47.413 Base-Backbone interact. energy: -0.374 local terms energy: -73.398153 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -4.924 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: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -175.497712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.497712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.497712 (E_RNA) where: Base-Base interactions energy: -91.079 where: short stacking energy: -48.853 Base-Backbone interact. energy: -0.136 local terms energy: -84.283391 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -7.847 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: 379 Temperature: 1.250000 Total energy: -161.976552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.976552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.052380 (E_RNA) where: Base-Base interactions energy: -82.627 where: short stacking energy: -39.195 Base-Backbone interact. energy: -0.165 local terms energy: -79.260384 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -9.939 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -143.627594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.627594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.772075 (E_RNA) where: Base-Base interactions energy: -78.208 where: short stacking energy: -41.185 Base-Backbone interact. energy: -0.384 local terms energy: -65.180441 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -3.591 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -138.126199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.126199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.130560 (E_RNA) where: Base-Base interactions energy: -68.281 where: short stacking energy: -28.002 Base-Backbone interact. energy: -0.304 local terms energy: -69.545653 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -2.357 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -233.906229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.906229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.022063 (E_RNA) where: Base-Base interactions energy: -132.277 where: short stacking energy: -91.569 Base-Backbone interact. energy: -0.101 local terms energy: -101.643701 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -22.298 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -232.174005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.174005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.174005 (E_RNA) where: Base-Base interactions energy: -123.142 where: short stacking energy: -85.020 Base-Backbone interact. energy: 0.228 local terms energy: -109.259435 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -25.165 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: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -215.199515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.199515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.199515 (E_RNA) where: Base-Base interactions energy: -122.688 where: short stacking energy: -85.797 Base-Backbone interact. energy: -0.124 local terms energy: -92.388094 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -20.680 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: 380 Temperature: 1.050000 Total energy: -209.509857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.509857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.562893 (E_RNA) where: Base-Base interactions energy: -116.159 where: short stacking energy: -73.311 Base-Backbone interact. energy: -0.222 local terms energy: -93.181820 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -16.608 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. 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: -186.596663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.596663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.596663 (E_RNA) where: Base-Base interactions energy: -105.894 where: short stacking energy: -65.181 Base-Backbone interact. energy: -0.190 local terms energy: -80.512926 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -11.375 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: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -165.210277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.210277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.210277 (E_RNA) where: Base-Base interactions energy: -93.613 where: short stacking energy: -41.845 Base-Backbone interact. energy: 1.486 local terms energy: -73.082682 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -8.773 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -179.800348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.800348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.844529 (E_RNA) where: Base-Base interactions energy: -102.275 where: short stacking energy: -57.679 Base-Backbone interact. energy: 1.056 local terms energy: -78.625436 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -15.956 Dist. restrs. and SS energy: 0.044 (S_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: 380 Temperature: 1.250000 Total energy: -154.136603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.136603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.136927 (E_RNA) where: Base-Base interactions energy: -94.902 where: short stacking energy: -56.955 Base-Backbone interact. energy: -0.233 local terms energy: -59.001949 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -6.732 flat angles C4'-P-C4' energy: -10.307 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -16.303 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: 380 Temperature: 1.300000 Total energy: -136.252048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.252048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.297951 (E_RNA) where: Base-Base interactions energy: -74.207 where: short stacking energy: -42.572 Base-Backbone interact. energy: -0.540 local terms energy: -61.551915 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -0.082 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -145.502191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.502191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.542902 (E_RNA) where: Base-Base interactions energy: -84.348 where: short stacking energy: -39.519 Base-Backbone interact. energy: 0.742 local terms energy: -61.936702 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -11.923 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -5.220 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -238.378865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.378865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.378865 (E_RNA) where: Base-Base interactions energy: -131.493 where: short stacking energy: -81.314 Base-Backbone interact. energy: -0.021 local terms energy: -106.864747 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -26.404 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: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -202.843628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.843628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.890754 (E_RNA) where: Base-Base interactions energy: -113.358 where: short stacking energy: -69.878 Base-Backbone interact. energy: -0.220 local terms energy: -89.313149 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -21.122 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -205.518785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.518785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.525932 (E_RNA) where: Base-Base interactions energy: -110.551 where: short stacking energy: -72.595 Base-Backbone interact. energy: -0.133 local terms energy: -94.842669 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.007 (S_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: 381 Temperature: 1.050000 Total energy: -188.210809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.210809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.222573 (E_RNA) where: Base-Base interactions energy: -97.269 where: short stacking energy: -60.992 Base-Backbone interact. energy: -0.278 local terms energy: -90.675928 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -13.488 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -183.705821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.705821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.705821 (E_RNA) where: Base-Base interactions energy: -104.736 where: short stacking energy: -61.870 Base-Backbone interact. energy: -0.245 local terms energy: -78.724806 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -17.516 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: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -157.642757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.642757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.642757 (E_RNA) where: Base-Base interactions energy: -81.853 where: short stacking energy: -52.727 Base-Backbone interact. energy: -0.141 local terms energy: -75.649114 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -12.390 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: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -187.344116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.344116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.376933 (E_RNA) where: Base-Base interactions energy: -105.111 where: short stacking energy: -66.547 Base-Backbone interact. energy: 0.142 local terms energy: -82.408039 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -18.934 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -153.127906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.127906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.131474 (E_RNA) where: Base-Base interactions energy: -78.146 where: short stacking energy: -44.632 Base-Backbone interact. energy: 0.332 local terms energy: -75.317458 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -169.692448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.692448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.692448 (E_RNA) where: Base-Base interactions energy: -92.073 where: short stacking energy: -53.603 Base-Backbone interact. energy: 0.066 local terms energy: -77.685571 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -9.967 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: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -141.947410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.947410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.950044 (E_RNA) where: Base-Base interactions energy: -74.827 where: short stacking energy: -45.587 Base-Backbone interact. energy: -0.637 local terms energy: -66.485612 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -12.812 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -5.672 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -227.715069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.715069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.715069 (E_RNA) where: Base-Base interactions energy: -130.868 where: short stacking energy: -88.354 Base-Backbone interact. energy: -0.121 local terms energy: -96.726174 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -23.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -212.162475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.162475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.303960 (E_RNA) where: Base-Base interactions energy: -109.818 where: short stacking energy: -67.793 Base-Backbone interact. energy: -0.382 local terms energy: -102.103366 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -222.111404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.111404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.165728 (E_RNA) where: Base-Base interactions energy: -118.902 where: short stacking energy: -80.481 Base-Backbone interact. energy: 0.634 local terms energy: -103.897654 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -24.036 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -171.888233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.888233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.424663 (E_RNA) where: Base-Base interactions energy: -94.140 where: short stacking energy: -59.918 Base-Backbone interact. energy: -0.312 local terms energy: -77.972342 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -9.251 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -187.263062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.263062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.276306 (E_RNA) where: Base-Base interactions energy: -104.946 where: short stacking energy: -64.495 Base-Backbone interact. energy: -0.111 local terms energy: -82.220051 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -13.788 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -16.378 Dist. restrs. and SS energy: 0.013 (S_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: 382 Temperature: 1.150000 Total energy: -197.907949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.907949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.923558 (E_RNA) where: Base-Base interactions energy: -120.957 where: short stacking energy: -70.682 Base-Backbone interact. energy: -0.276 local terms energy: -76.690319 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -15.194 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -179.095126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.095126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.095126 (E_RNA) where: Base-Base interactions energy: -102.794 where: short stacking energy: -60.702 Base-Backbone interact. energy: -0.307 local terms energy: -75.994922 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -5.242 tors. eta vs tors. theta energy: -14.761 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: 382 Temperature: 1.250000 Total energy: -162.870541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.870541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.356967 (E_RNA) where: Base-Base interactions energy: -76.277 where: short stacking energy: -52.786 Base-Backbone interact. energy: -0.251 local terms energy: -86.829249 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -9.321 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -142.909505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.909505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.909505 (E_RNA) where: Base-Base interactions energy: -75.154 where: short stacking energy: -43.114 Base-Backbone interact. energy: 0.349 local terms energy: -68.104931 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -5.167 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: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -140.236981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.236981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.439928 (E_RNA) where: Base-Base interactions energy: -83.468 where: short stacking energy: -51.237 Base-Backbone interact. energy: -0.288 local terms energy: -56.684148 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -9.857 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -4.223 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -238.577058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.577058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.577058 (E_RNA) where: Base-Base interactions energy: -129.031 where: short stacking energy: -93.221 Base-Backbone interact. energy: -0.114 local terms energy: -109.432327 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -25.825 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: 383 Temperature: 0.950000 Total energy: -230.430842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.430842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.430842 (E_RNA) where: Base-Base interactions energy: -130.602 where: short stacking energy: -86.236 Base-Backbone interact. energy: -0.015 local terms energy: -99.814274 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -201.253012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.253012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.253012 (E_RNA) where: Base-Base interactions energy: -111.483 where: short stacking energy: -64.742 Base-Backbone interact. energy: -0.257 local terms energy: -89.513022 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -16.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -210.288210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.288210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.508147 (E_RNA) where: Base-Base interactions energy: -120.054 where: short stacking energy: -75.833 Base-Backbone interact. energy: -0.045 local terms energy: -90.408828 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -179.373192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.373192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.533394 (E_RNA) where: Base-Base interactions energy: -100.338 where: short stacking energy: -57.920 Base-Backbone interact. energy: -0.148 local terms energy: -79.048118 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -4.821 tors. eta vs tors. theta energy: -10.857 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -181.285514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.285514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.762325 (E_RNA) where: Base-Base interactions energy: -91.251 where: short stacking energy: -53.177 Base-Backbone interact. energy: 0.856 local terms energy: -91.367012 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -16.088 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -162.583324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.583324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.611134 (E_RNA) where: Base-Base interactions energy: -76.039 where: short stacking energy: -51.183 Base-Backbone interact. energy: -0.282 local terms energy: -86.290674 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -12.228 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -142.828211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.828211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.888193 (E_RNA) where: Base-Base interactions energy: -76.257 where: short stacking energy: -35.972 Base-Backbone interact. energy: 3.358 local terms energy: -69.989051 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -2.545 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -143.122439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.122439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.153075 (E_RNA) where: Base-Base interactions energy: -68.020 where: short stacking energy: -34.070 Base-Backbone interact. energy: -0.385 local terms energy: -74.748265 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -5.395 Dist. restrs. and SS energy: 0.031 (S_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: 383 Temperature: 1.350000 Total energy: -139.442478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.442478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.442478 (E_RNA) where: Base-Base interactions energy: -67.561 where: short stacking energy: -34.340 Base-Backbone interact. energy: 1.084 local terms energy: -72.964540 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -3.133 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -239.239319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.239319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.272079 (E_RNA) where: Base-Base interactions energy: -134.327 where: short stacking energy: -92.236 Base-Backbone interact. energy: -0.018 local terms energy: -104.926784 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -228.855971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.855971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.156567 (E_RNA) where: Base-Base interactions energy: -126.685 where: short stacking energy: -81.121 Base-Backbone interact. energy: -0.100 local terms energy: -102.371237 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -20.705 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -236.680902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.680902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.744143 (E_RNA) where: Base-Base interactions energy: -133.535 where: short stacking energy: -90.431 Base-Backbone interact. energy: -0.089 local terms energy: -103.119675 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -193.596229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.596229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.609494 (E_RNA) where: Base-Base interactions energy: -113.137 where: short stacking energy: -68.709 Base-Backbone interact. energy: -0.283 local terms energy: -80.188675 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -12.658 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -189.712906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.712906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.779091 (E_RNA) where: Base-Base interactions energy: -99.848 where: short stacking energy: -58.160 Base-Backbone interact. energy: -0.096 local terms energy: -89.835018 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -12.407 Dist. restrs. and SS energy: 0.066 (S_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: 384 Temperature: 1.150000 Total energy: -168.404862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.404862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.404862 (E_RNA) where: Base-Base interactions energy: -91.228 where: short stacking energy: -53.209 Base-Backbone interact. energy: -0.270 local terms energy: -76.906789 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -8.300 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: 384 Temperature: 1.200000 Total energy: -156.917053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.917053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.917314 (E_RNA) where: Base-Base interactions energy: -82.801 where: short stacking energy: -52.432 Base-Backbone interact. energy: -0.407 local terms energy: -73.709882 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -12.690 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: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -167.875886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.875886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.875886 (E_RNA) where: Base-Base interactions energy: -88.389 where: short stacking energy: -49.608 Base-Backbone interact. energy: -0.055 local terms energy: -79.431164 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -11.494 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: 384 Temperature: 1.300000 Total energy: -145.149202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.149202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.149202 (E_RNA) where: Base-Base interactions energy: -72.599 where: short stacking energy: -44.595 Base-Backbone interact. energy: -0.260 local terms energy: -72.290589 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -9.574 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -133.650825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.650825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.721794 (E_RNA) where: Base-Base interactions energy: -72.654 where: short stacking energy: -46.891 Base-Backbone interact. energy: -0.155 local terms energy: -60.912437 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -11.068 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -3.317 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -241.074582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.074582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.074582 (E_RNA) where: Base-Base interactions energy: -134.959 where: short stacking energy: -90.365 Base-Backbone interact. energy: -0.021 local terms energy: -106.094492 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -25.580 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: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -230.242178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.242178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.250231 (E_RNA) where: Base-Base interactions energy: -129.793 where: short stacking energy: -81.558 Base-Backbone interact. energy: -0.086 local terms energy: -100.371236 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -22.249 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -198.834025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.834025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.834025 (E_RNA) where: Base-Base interactions energy: -113.111 where: short stacking energy: -70.445 Base-Backbone interact. energy: 0.043 local terms energy: -85.766308 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -13.335 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: 385 Temperature: 1.050000 Total energy: -203.805595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.805595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.852080 (E_RNA) where: Base-Base interactions energy: -112.215 where: short stacking energy: -67.898 Base-Backbone interact. energy: -0.743 local terms energy: -90.894265 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -18.503 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -193.491825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.491825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.513235 (E_RNA) where: Base-Base interactions energy: -110.484 where: short stacking energy: -61.023 Base-Backbone interact. energy: 0.008 local terms energy: -83.037433 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -9.077 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -165.173556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.173556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.173556 (E_RNA) where: Base-Base interactions energy: -81.318 where: short stacking energy: -54.240 Base-Backbone interact. energy: -0.491 local terms energy: -83.365065 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -10.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -167.930037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.930037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.061870 (E_RNA) where: Base-Base interactions energy: -85.790 where: short stacking energy: -54.742 Base-Backbone interact. energy: -0.305 local terms energy: -81.966644 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -9.549 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -149.576080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.576080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.576080 (E_RNA) where: Base-Base interactions energy: -82.647 where: short stacking energy: -48.514 Base-Backbone interact. energy: -0.357 local terms energy: -66.571745 where: bonds (distance) C4'-P energy: -10.750 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -8.936 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: 385 Temperature: 1.300000 Total energy: -152.683603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.683603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.863528 (E_RNA) where: Base-Base interactions energy: -82.924 where: short stacking energy: -52.850 Base-Backbone interact. energy: -0.509 local terms energy: -69.430877 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -5.446 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -144.623509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.623509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.623509 (E_RNA) where: Base-Base interactions energy: -70.947 where: short stacking energy: -41.721 Base-Backbone interact. energy: 0.115 local terms energy: -73.791163 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -1.978 tors. eta vs tors. theta energy: -10.959 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: 386 Temperature: 0.900000 Total energy: -249.081665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.081665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.117920 (E_RNA) where: Base-Base interactions energy: -135.085 where: short stacking energy: -90.252 Base-Backbone interact. energy: -0.004 local terms energy: -114.028850 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -222.100477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.100477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.100477 (E_RNA) where: Base-Base interactions energy: -118.055 where: short stacking energy: -75.683 Base-Backbone interact. energy: -0.205 local terms energy: -103.840022 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -21.362 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: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -216.370550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.370550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.370550 (E_RNA) where: Base-Base interactions energy: -121.847 where: short stacking energy: -79.752 Base-Backbone interact. energy: 0.679 local terms energy: -95.202451 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -21.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -193.148510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.148510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.148510 (E_RNA) where: Base-Base interactions energy: -108.756 where: short stacking energy: -59.308 Base-Backbone interact. energy: -0.259 local terms energy: -84.134086 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -9.783 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: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -181.871194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.871194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.021856 (E_RNA) where: Base-Base interactions energy: -97.619 where: short stacking energy: -71.946 Base-Backbone interact. energy: -0.235 local terms energy: -84.166954 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -16.057 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -166.659200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.659200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.659200 (E_RNA) where: Base-Base interactions energy: -91.725 where: short stacking energy: -57.770 Base-Backbone interact. energy: -0.204 local terms energy: -74.730471 where: bonds (distance) C4'-P energy: -10.128 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -6.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -163.161265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.161265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.259134 (E_RNA) where: Base-Base interactions energy: -82.869 where: short stacking energy: -52.507 Base-Backbone interact. energy: 0.495 local terms energy: -80.884834 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -10.993 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -164.749839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.749839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.749839 (E_RNA) where: Base-Base interactions energy: -94.169 where: short stacking energy: -51.673 Base-Backbone interact. energy: -0.183 local terms energy: -70.398163 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -8.367 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: 386 Temperature: 1.300000 Total energy: -139.637050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.637050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.637050 (E_RNA) where: Base-Base interactions energy: -67.211 where: short stacking energy: -36.082 Base-Backbone interact. energy: -0.180 local terms energy: -72.245898 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -12.396 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -6.490 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -99.148392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.148392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.394109 (E_RNA) where: Base-Base interactions energy: -33.682 where: short stacking energy: -30.751 Base-Backbone interact. energy: -0.380 local terms energy: -70.332643 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -2.365 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -252.051463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.051463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.051463 (E_RNA) where: Base-Base interactions energy: -142.729 where: short stacking energy: -100.778 Base-Backbone interact. energy: -0.030 local terms energy: -109.292419 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -32.171 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: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -232.267732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.267732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.975175 (E_RNA) where: Base-Base interactions energy: -138.486 where: short stacking energy: -90.220 Base-Backbone interact. energy: -0.324 local terms energy: -94.165138 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -26.654 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -227.448469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.448469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.490592 (E_RNA) where: Base-Base interactions energy: -125.567 where: short stacking energy: -79.067 Base-Backbone interact. energy: -0.352 local terms energy: -101.570879 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -185.328797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.328797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.366853 (E_RNA) where: Base-Base interactions energy: -99.118 where: short stacking energy: -68.757 Base-Backbone interact. energy: -0.265 local terms energy: -85.983977 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -15.331 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -184.122514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.122514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.122514 (E_RNA) where: Base-Base interactions energy: -110.760 where: short stacking energy: -64.741 Base-Backbone interact. energy: 2.595 local terms energy: -75.956987 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -12.844 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: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -167.805381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.805381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.834048 (E_RNA) where: Base-Base interactions energy: -92.167 where: short stacking energy: -58.638 Base-Backbone interact. energy: -0.638 local terms energy: -75.028870 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -8.191 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -159.556074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.556074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.556074 (E_RNA) where: Base-Base interactions energy: -83.863 where: short stacking energy: -54.894 Base-Backbone interact. energy: -0.889 local terms energy: -74.804137 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -7.646 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: 387 Temperature: 1.250000 Total energy: -158.738695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.738695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.751518 (E_RNA) where: Base-Base interactions energy: -78.397 where: short stacking energy: -48.918 Base-Backbone interact. energy: -0.018 local terms energy: -80.336152 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -16.079 Dist. restrs. and SS energy: 0.013 (S_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: 387 Temperature: 1.300000 Total energy: -133.035991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.035991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.035991 (E_RNA) where: Base-Base interactions energy: -68.505 where: short stacking energy: -42.467 Base-Backbone interact. energy: -0.672 local terms energy: -63.859273 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -2.161 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -97.507650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.507650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.162242 (E_RNA) where: Base-Base interactions energy: -35.465 where: short stacking energy: -33.331 Base-Backbone interact. energy: -0.459 local terms energy: -62.238397 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: 2.239 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -251.085246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.085246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.085246 (E_RNA) where: Base-Base interactions energy: -147.315 where: short stacking energy: -103.131 Base-Backbone interact. energy: -0.003 local terms energy: -103.767639 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -31.949 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: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -229.001763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.001763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.001763 (E_RNA) where: Base-Base interactions energy: -123.014 where: short stacking energy: -78.725 Base-Backbone interact. energy: -0.039 local terms energy: -105.948852 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -25.695 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: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -221.500221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.500221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.641688 (E_RNA) where: Base-Base interactions energy: -123.518 where: short stacking energy: -85.699 Base-Backbone interact. energy: -0.186 local terms energy: -97.938143 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -208.888283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.888283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.188110 (E_RNA) where: Base-Base interactions energy: -113.036 where: short stacking energy: -74.712 Base-Backbone interact. energy: 0.029 local terms energy: -96.180262 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -19.787 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -200.209411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.209411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.237585 (E_RNA) where: Base-Base interactions energy: -109.183 where: short stacking energy: -62.515 Base-Backbone interact. energy: -0.088 local terms energy: -90.967251 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -17.113 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -181.201801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.201801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.212419 (E_RNA) where: Base-Base interactions energy: -89.825 where: short stacking energy: -60.300 Base-Backbone interact. energy: -0.213 local terms energy: -91.174988 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -15.325 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. 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: -152.688385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.688385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.688385 (E_RNA) where: Base-Base interactions energy: -73.251 where: short stacking energy: -42.145 Base-Backbone interact. energy: -0.165 local terms energy: -79.272503 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -5.171 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: 388 Temperature: 1.250000 Total energy: -159.468088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.468088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.468088 (E_RNA) where: Base-Base interactions energy: -89.306 where: short stacking energy: -57.077 Base-Backbone interact. energy: 0.685 local terms energy: -70.847256 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -10.139 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -161.229581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.229581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.305288 (E_RNA) where: Base-Base interactions energy: -95.364 where: short stacking energy: -63.659 Base-Backbone interact. energy: 1.239 local terms energy: -67.180725 where: bonds (distance) C4'-P energy: -7.048 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -15.929 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -120.588957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.588957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.588957 (E_RNA) where: Base-Base interactions energy: -57.318 where: short stacking energy: -35.076 Base-Backbone interact. energy: 0.355 local terms energy: -63.626155 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -5.012 tors. eta vs tors. theta energy: -4.799 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: 389 Temperature: 0.900000 Total energy: -257.527816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.527816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.527816 (E_RNA) where: Base-Base interactions energy: -144.288 where: short stacking energy: -99.639 Base-Backbone interact. energy: -0.003 local terms energy: -113.236161 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -30.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -214.292639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.292639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.292639 (E_RNA) where: Base-Base interactions energy: -123.787 where: short stacking energy: -80.144 Base-Backbone interact. energy: -0.084 local terms energy: -90.422306 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -22.531 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: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -216.272147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.272147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.272147 (E_RNA) where: Base-Base interactions energy: -116.226 where: short stacking energy: -77.933 Base-Backbone interact. energy: -0.069 local terms energy: -99.977470 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -20.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -206.215827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.215827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.215827 (E_RNA) where: Base-Base interactions energy: -121.394 where: short stacking energy: -75.360 Base-Backbone interact. energy: -0.089 local terms energy: -84.732162 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -16.088 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: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -183.652734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.652734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.727226 (E_RNA) where: Base-Base interactions energy: -98.525 where: short stacking energy: -57.092 Base-Backbone interact. energy: -0.263 local terms energy: -84.938767 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -15.968 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -171.340784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.340784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.382039 (E_RNA) where: Base-Base interactions energy: -92.761 where: short stacking energy: -58.619 Base-Backbone interact. energy: -0.245 local terms energy: -78.376403 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -13.918 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -150.955443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.955443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.002579 (E_RNA) where: Base-Base interactions energy: -73.253 where: short stacking energy: -48.076 Base-Backbone interact. energy: -0.029 local terms energy: -77.720700 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -8.270 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -156.438954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.438954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.438954 (E_RNA) where: Base-Base interactions energy: -90.499 where: short stacking energy: -47.198 Base-Backbone interact. energy: -0.478 local terms energy: -65.462465 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -5.574 tors. eta vs tors. theta energy: -5.794 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: 389 Temperature: 1.300000 Total energy: -160.401512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.401512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.401512 (E_RNA) where: Base-Base interactions energy: -79.187 where: short stacking energy: -45.142 Base-Backbone interact. energy: -0.010 local terms energy: -81.204687 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -11.457 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -128.397179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.397179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.397179 (E_RNA) where: Base-Base interactions energy: -70.622 where: short stacking energy: -31.814 Base-Backbone interact. energy: 0.391 local terms energy: -58.165882 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -6.587 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -13.483 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: 390 Temperature: 0.900000 Total energy: -261.496989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.496989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.506726 (E_RNA) where: Base-Base interactions energy: -154.474 where: short stacking energy: -110.727 Base-Backbone interact. energy: -0.005 local terms energy: -107.027636 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -199.781059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.781059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.797741 (E_RNA) where: Base-Base interactions energy: -103.220 where: short stacking energy: -69.983 Base-Backbone interact. energy: -0.117 local terms energy: -96.460410 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -19.004 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -199.285763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.285763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.463114 (E_RNA) where: Base-Base interactions energy: -108.407 where: short stacking energy: -65.290 Base-Backbone interact. energy: -0.308 local terms energy: -90.748656 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -14.200 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -203.509959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.509959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.518652 (E_RNA) where: Base-Base interactions energy: -114.429 where: short stacking energy: -73.473 Base-Backbone interact. energy: -0.119 local terms energy: -88.970793 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -22.045 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -186.593619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.593619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.593619 (E_RNA) where: Base-Base interactions energy: -95.046 where: short stacking energy: -68.263 Base-Backbone interact. energy: -0.090 local terms energy: -91.457814 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -17.208 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: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -154.411333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.411333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.873232 (E_RNA) where: Base-Base interactions energy: -77.647 where: short stacking energy: -46.529 Base-Backbone interact. energy: -0.178 local terms energy: -77.047758 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -6.669 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -183.415247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.415247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.428813 (E_RNA) where: Base-Base interactions energy: -98.760 where: short stacking energy: -63.905 Base-Backbone interact. energy: -0.527 local terms energy: -84.142196 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -155.473296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.473296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.504106 (E_RNA) where: Base-Base interactions energy: -82.384 where: short stacking energy: -47.675 Base-Backbone interact. energy: -0.225 local terms energy: -72.895200 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -7.893 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -157.633242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.633242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.659032 (E_RNA) where: Base-Base interactions energy: -83.092 where: short stacking energy: -41.660 Base-Backbone interact. energy: -0.271 local terms energy: -74.296014 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -4.482 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -137.354293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.354293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.382575 (E_RNA) where: Base-Base interactions energy: -66.231 where: short stacking energy: -39.736 Base-Backbone interact. energy: 1.702 local terms energy: -72.853008 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -1.381 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -228.860588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.860588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.933061 (E_RNA) where: Base-Base interactions energy: -128.756 where: short stacking energy: -82.762 Base-Backbone interact. energy: -0.016 local terms energy: -100.161033 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -202.013088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.013088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.013088 (E_RNA) where: Base-Base interactions energy: -101.277 where: short stacking energy: -67.373 Base-Backbone interact. energy: -0.278 local terms energy: -100.457889 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -18.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -205.522332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.522332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.528184 (E_RNA) where: Base-Base interactions energy: -115.687 where: short stacking energy: -74.732 Base-Backbone interact. energy: -0.089 local terms energy: -89.752155 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -19.284 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -215.313645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.313645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.452724 (E_RNA) where: Base-Base interactions energy: -119.217 where: short stacking energy: -81.826 Base-Backbone interact. energy: -0.325 local terms energy: -95.910798 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -22.726 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -185.714600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.714600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.775319 (E_RNA) where: Base-Base interactions energy: -108.110 where: short stacking energy: -65.042 Base-Backbone interact. energy: 1.545 local terms energy: -79.210197 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -13.328 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -171.255012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.255012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.255012 (E_RNA) where: Base-Base interactions energy: -86.800 where: short stacking energy: -58.200 Base-Backbone interact. energy: -0.206 local terms energy: -84.248701 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -11.193 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: 391 Temperature: 1.200000 Total energy: -162.770006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.770006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.770006 (E_RNA) where: Base-Base interactions energy: -90.632 where: short stacking energy: -58.145 Base-Backbone interact. energy: -0.036 local terms energy: -72.101465 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -9.554 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -8.738 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: 391 Temperature: 1.250000 Total energy: -153.985745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.985745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.047927 (E_RNA) where: Base-Base interactions energy: -73.803 where: short stacking energy: -41.120 Base-Backbone interact. energy: -0.257 local terms energy: -79.988626 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -6.859 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -145.379748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.379748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.401177 (E_RNA) where: Base-Base interactions energy: -74.207 where: short stacking energy: -36.849 Base-Backbone interact. energy: -0.698 local terms energy: -70.495877 where: bonds (distance) C4'-P energy: -11.089 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -4.780 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -136.084677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.084677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.084677 (E_RNA) where: Base-Base interactions energy: -74.719 where: short stacking energy: -42.035 Base-Backbone interact. energy: 0.241 local terms energy: -61.607111 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -5.287 tors. eta vs tors. theta energy: -3.509 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: 392 Temperature: 0.900000 Total energy: -232.042648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.042648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.071608 (E_RNA) where: Base-Base interactions energy: -133.790 where: short stacking energy: -88.473 Base-Backbone interact. energy: -0.247 local terms energy: -98.034574 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -24.068 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -204.639099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.639099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.639099 (E_RNA) where: Base-Base interactions energy: -108.511 where: short stacking energy: -63.647 Base-Backbone interact. energy: -0.236 local terms energy: -95.892751 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -16.871 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: 392 Temperature: 1.000000 Total energy: -201.006194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.006194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.006194 (E_RNA) where: Base-Base interactions energy: -100.347 where: short stacking energy: -67.097 Base-Backbone interact. energy: -0.099 local terms energy: -100.560617 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -18.326 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: 392 Temperature: 1.050000 Total energy: -204.930230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.930230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.930230 (E_RNA) where: Base-Base interactions energy: -115.990 where: short stacking energy: -73.732 Base-Backbone interact. energy: -0.176 local terms energy: -88.763861 where: bonds (distance) C4'-P energy: -11.703 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -19.822 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: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -180.089880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.089880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.166807 (E_RNA) where: Base-Base interactions energy: -104.438 where: short stacking energy: -64.297 Base-Backbone interact. energy: -0.057 local terms energy: -75.672482 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -6.948 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -168.483775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.483775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.483775 (E_RNA) where: Base-Base interactions energy: -88.547 where: short stacking energy: -49.350 Base-Backbone interact. energy: -0.127 local terms energy: -79.810558 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -6.838 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: 392 Temperature: 1.200000 Total energy: -165.645060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.645060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.645060 (E_RNA) where: Base-Base interactions energy: -93.017 where: short stacking energy: -56.010 Base-Backbone interact. energy: -0.192 local terms energy: -72.435612 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -11.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -156.445800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.445800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.486571 (E_RNA) where: Base-Base interactions energy: -78.781 where: short stacking energy: -52.203 Base-Backbone interact. energy: 1.822 local terms energy: -79.526840 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -15.725 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -148.491293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.491293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.491293 (E_RNA) where: Base-Base interactions energy: -70.685 where: short stacking energy: -39.624 Base-Backbone interact. energy: -0.074 local terms energy: -77.731976 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -12.860 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -143.659267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.659267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.667525 (E_RNA) where: Base-Base interactions energy: -69.665 where: short stacking energy: -32.784 Base-Backbone interact. energy: -0.266 local terms energy: -73.736280 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -1.782 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -234.769470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.769470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.780079 (E_RNA) where: Base-Base interactions energy: -131.698 where: short stacking energy: -87.641 Base-Backbone interact. energy: -0.005 local terms energy: -103.077170 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -210.100632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.100632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.103818 (E_RNA) where: Base-Base interactions energy: -114.108 where: short stacking energy: -65.985 Base-Backbone interact. energy: -0.068 local terms energy: -95.928304 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -15.875 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -215.767610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.767610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.776082 (E_RNA) where: Base-Base interactions energy: -120.079 where: short stacking energy: -70.934 Base-Backbone interact. energy: -0.047 local terms energy: -95.649967 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 0.008 (S_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: 393 Temperature: 1.050000 Total energy: -194.962810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.962810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.985455 (E_RNA) where: Base-Base interactions energy: -98.103 where: short stacking energy: -57.332 Base-Backbone interact. energy: 0.780 local terms energy: -97.662446 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -18.060 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -188.381748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.381748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.429894 (E_RNA) where: Base-Base interactions energy: -98.628 where: short stacking energy: -62.451 Base-Backbone interact. energy: -0.114 local terms energy: -89.687846 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -19.406 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -188.248635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.248635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.248635 (E_RNA) where: Base-Base interactions energy: -102.811 where: short stacking energy: -63.856 Base-Backbone interact. energy: -0.120 local terms energy: -85.317655 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -17.488 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: 393 Temperature: 1.200000 Total energy: -166.618727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.618727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.654102 (E_RNA) where: Base-Base interactions energy: -85.675 where: short stacking energy: -56.606 Base-Backbone interact. energy: 0.932 local terms energy: -81.911074 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -150.489597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.489597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.753612 (E_RNA) where: Base-Base interactions energy: -78.857 where: short stacking energy: -48.428 Base-Backbone interact. energy: 0.848 local terms energy: -72.745349 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -3.302 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -152.078364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.078364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.196004 (E_RNA) where: Base-Base interactions energy: -75.988 where: short stacking energy: -47.666 Base-Backbone interact. energy: -0.204 local terms energy: -76.004326 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -5.921 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -149.280928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.280928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.292446 (E_RNA) where: Base-Base interactions energy: -87.321 where: short stacking energy: -45.826 Base-Backbone interact. energy: -0.192 local terms energy: -61.780176 where: bonds (distance) C4'-P energy: -9.943 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -8.566 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -235.937231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.937231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.937231 (E_RNA) where: Base-Base interactions energy: -135.759 where: short stacking energy: -90.000 Base-Backbone interact. energy: -0.160 local terms energy: -100.017264 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -21.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -220.500158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.500158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.532413 (E_RNA) where: Base-Base interactions energy: -120.280 where: short stacking energy: -77.303 Base-Backbone interact. energy: -0.016 local terms energy: -100.236816 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -19.143 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -218.538606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.538606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.549180 (E_RNA) where: Base-Base interactions energy: -129.593 where: short stacking energy: -77.056 Base-Backbone interact. energy: 0.124 local terms energy: -89.080574 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -22.545 Dist. restrs. and SS energy: 0.011 (S_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: 394 Temperature: 1.050000 Total energy: -198.392927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.392927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.600942 (E_RNA) where: Base-Base interactions energy: -107.093 where: short stacking energy: -71.241 Base-Backbone interact. energy: -0.009 local terms energy: -91.498811 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -193.862611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.862611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.865073 (E_RNA) where: Base-Base interactions energy: -113.777 where: short stacking energy: -52.918 Base-Backbone interact. energy: -0.298 local terms energy: -79.789506 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -8.745 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -177.606807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.606807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.630831 (E_RNA) where: Base-Base interactions energy: -98.596 where: short stacking energy: -57.024 Base-Backbone interact. energy: -0.492 local terms energy: -78.542378 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -9.718 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -162.692438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.692438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.692438 (E_RNA) where: Base-Base interactions energy: -86.571 where: short stacking energy: -52.238 Base-Backbone interact. energy: -0.229 local terms energy: -75.892715 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -10.358 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: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -160.984409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.984409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.075117 (E_RNA) where: Base-Base interactions energy: -88.448 where: short stacking energy: -54.166 Base-Backbone interact. energy: -0.320 local terms energy: -72.307121 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -9.165 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -155.464573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.464573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.481023 (E_RNA) where: Base-Base interactions energy: -85.953 where: short stacking energy: -46.025 Base-Backbone interact. energy: -0.252 local terms energy: -69.276724 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -5.891 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -140.016359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.016359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.061018 (E_RNA) where: Base-Base interactions energy: -71.451 where: short stacking energy: -41.688 Base-Backbone interact. energy: -0.267 local terms energy: -68.343251 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -9.762 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -7.310 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -246.377808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.377808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.377808 (E_RNA) where: Base-Base interactions energy: -138.726 where: short stacking energy: -93.182 Base-Backbone interact. energy: -0.019 local terms energy: -107.632164 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -27.930 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: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -209.226973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.226973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.258851 (E_RNA) where: Base-Base interactions energy: -124.280 where: short stacking energy: -71.734 Base-Backbone interact. energy: 0.945 local terms energy: -85.923915 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -17.380 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -205.003473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.003473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.057103 (E_RNA) where: Base-Base interactions energy: -115.223 where: short stacking energy: -73.006 Base-Backbone interact. energy: -0.005 local terms energy: -89.828971 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -17.428 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -189.566695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.566695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.264468 (E_RNA) where: Base-Base interactions energy: -102.771 where: short stacking energy: -61.409 Base-Backbone interact. energy: -0.391 local terms energy: -87.102484 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -178.996970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.996970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.996970 (E_RNA) where: Base-Base interactions energy: -104.136 where: short stacking energy: -54.064 Base-Backbone interact. energy: -0.405 local terms energy: -74.455393 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -7.910 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: 395 Temperature: 1.150000 Total energy: -166.354346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.354346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.354346 (E_RNA) where: Base-Base interactions energy: -77.970 where: short stacking energy: -47.089 Base-Backbone interact. energy: -0.018 local terms energy: -88.366493 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -14.150 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: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -167.539920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.539920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.575075 (E_RNA) where: Base-Base interactions energy: -83.031 where: short stacking energy: -47.531 Base-Backbone interact. energy: -0.381 local terms energy: -84.163429 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -10.469 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -155.436220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.436220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.436643 (E_RNA) where: Base-Base interactions energy: -73.564 where: short stacking energy: -42.278 Base-Backbone interact. energy: -0.137 local terms energy: -81.735268 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -6.941 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: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -161.080906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.080906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.105276 (E_RNA) where: Base-Base interactions energy: -84.888 where: short stacking energy: -44.149 Base-Backbone interact. energy: -0.185 local terms energy: -76.032744 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -8.892 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -6.987 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -128.295520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.295520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.295520 (E_RNA) where: Base-Base interactions energy: -68.468 where: short stacking energy: -42.165 Base-Backbone interact. energy: -0.586 local terms energy: -59.241218 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -3.756 tors. eta vs tors. theta energy: -3.700 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -223.948266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.948266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.956789 (E_RNA) where: Base-Base interactions energy: -123.554 where: short stacking energy: -83.401 Base-Backbone interact. energy: -0.101 local terms energy: -100.301837 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -241.486891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.486891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.486891 (E_RNA) where: Base-Base interactions energy: -135.781 where: short stacking energy: -94.834 Base-Backbone interact. energy: -0.002 local terms energy: -105.704086 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -31.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -209.964776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.964776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.083433 (E_RNA) where: Base-Base interactions energy: -121.001 where: short stacking energy: -77.258 Base-Backbone interact. energy: -0.227 local terms energy: -88.855454 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -17.193 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -170.941896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.941896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.978046 (E_RNA) where: Base-Base interactions energy: -87.329 where: short stacking energy: -56.731 Base-Backbone interact. energy: -0.334 local terms energy: -83.315102 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -9.767 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -186.616771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.616771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.771928 (E_RNA) where: Base-Base interactions energy: -98.129 where: short stacking energy: -69.981 Base-Backbone interact. energy: -0.028 local terms energy: -88.615870 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -177.035924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.035924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.086245 (E_RNA) where: Base-Base interactions energy: -94.827 where: short stacking energy: -56.654 Base-Backbone interact. energy: -0.201 local terms energy: -82.058026 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -161.097395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.097395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.176204 (E_RNA) where: Base-Base interactions energy: -93.626 where: short stacking energy: -57.297 Base-Backbone interact. energy: -0.134 local terms energy: -67.416092 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -5.682 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -152.046479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.046479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.099803 (E_RNA) where: Base-Base interactions energy: -78.128 where: short stacking energy: -49.292 Base-Backbone interact. energy: -0.106 local terms energy: -73.866526 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -4.090 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -144.690021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.690021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.751257 (E_RNA) where: Base-Base interactions energy: -75.049 where: short stacking energy: -45.012 Base-Backbone interact. energy: -0.208 local terms energy: -69.494434 where: bonds (distance) C4'-P energy: -11.723 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -13.484 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -157.498861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.498861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.661833 (E_RNA) where: Base-Base interactions energy: -79.662 where: short stacking energy: -37.008 Base-Backbone interact. energy: -0.190 local terms energy: -77.809687 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -8.376 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -229.764408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.764408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.764408 (E_RNA) where: Base-Base interactions energy: -128.385 where: short stacking energy: -81.972 Base-Backbone interact. energy: 0.832 local terms energy: -102.211758 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -22.477 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: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -228.743833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.743833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.750673 (E_RNA) where: Base-Base interactions energy: -121.996 where: short stacking energy: -77.921 Base-Backbone interact. energy: -0.109 local terms energy: -106.646132 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -23.573 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -213.644122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.644122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.851647 (E_RNA) where: Base-Base interactions energy: -124.018 where: short stacking energy: -76.003 Base-Backbone interact. energy: -0.104 local terms energy: -89.729399 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -18.872 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -183.096943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.096943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.112895 (E_RNA) where: Base-Base interactions energy: -92.032 where: short stacking energy: -64.876 Base-Backbone interact. energy: -0.090 local terms energy: -90.989936 where: bonds (distance) C4'-P energy: -10.505 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -20.140 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -166.708765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.708765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.708765 (E_RNA) where: Base-Base interactions energy: -88.078 where: short stacking energy: -57.498 Base-Backbone interact. energy: -0.140 local terms energy: -78.491078 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -12.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -172.265879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.265879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.272645 (E_RNA) where: Base-Base interactions energy: -86.239 where: short stacking energy: -54.886 Base-Backbone interact. energy: -0.203 local terms energy: -85.830185 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -13.340 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -164.521195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.521195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.521195 (E_RNA) where: Base-Base interactions energy: -81.992 where: short stacking energy: -46.380 Base-Backbone interact. energy: -0.106 local terms energy: -82.423544 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -10.637 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: 397 Temperature: 1.250000 Total energy: -169.071216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.071216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.248445 (E_RNA) where: Base-Base interactions energy: -100.831 where: short stacking energy: -60.597 Base-Backbone interact. energy: -0.294 local terms energy: -68.123130 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -13.832 flat angles C4'-P-C4' energy: -9.765 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -16.506 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -148.430797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.430797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.531198 (E_RNA) where: Base-Base interactions energy: -70.142 where: short stacking energy: -35.797 Base-Backbone interact. energy: -0.300 local terms energy: -78.088923 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -6.767 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -139.426228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.426228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.426228 (E_RNA) where: Base-Base interactions energy: -68.034 where: short stacking energy: -38.434 Base-Backbone interact. energy: 0.390 local terms energy: -71.782415 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -5.386 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -226.268370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.268370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.793665 (E_RNA) where: Base-Base interactions energy: -131.615 where: short stacking energy: -81.996 Base-Backbone interact. energy: -0.112 local terms energy: -95.066477 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -22.477 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -224.710759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.710759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.710759 (E_RNA) where: Base-Base interactions energy: -128.251 where: short stacking energy: -84.590 Base-Backbone interact. energy: 0.024 local terms energy: -96.483292 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -210.198336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.198336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.278935 (E_RNA) where: Base-Base interactions energy: -117.002 where: short stacking energy: -72.691 Base-Backbone interact. energy: -0.773 local terms energy: -92.503947 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -19.785 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -180.910788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.910788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.923153 (E_RNA) where: Base-Base interactions energy: -89.644 where: short stacking energy: -56.165 Base-Backbone interact. energy: 1.519 local terms energy: -92.798190 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -13.826 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -163.622705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.622705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.735732 (E_RNA) where: Base-Base interactions energy: -82.619 where: short stacking energy: -55.102 Base-Backbone interact. energy: -0.322 local terms energy: -80.794446 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -8.086 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -160.299197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.299197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.307796 (E_RNA) where: Base-Base interactions energy: -90.341 where: short stacking energy: -49.175 Base-Backbone interact. energy: 0.705 local terms energy: -70.672016 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -4.856 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -157.189927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.189927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.189927 (E_RNA) where: Base-Base interactions energy: -77.191 where: short stacking energy: -52.811 Base-Backbone interact. energy: 0.260 local terms energy: -80.258691 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -10.622 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: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -148.866344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.866344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.866344 (E_RNA) where: Base-Base interactions energy: -88.209 where: short stacking energy: -46.065 Base-Backbone interact. energy: -0.434 local terms energy: -60.222816 where: bonds (distance) C4'-P energy: -9.449 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -2.302 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: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -132.567182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.567182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.842102 (E_RNA) where: Base-Base interactions energy: -69.746 where: short stacking energy: -45.597 Base-Backbone interact. energy: -0.350 local terms energy: -62.746224 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -2.397 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -156.579989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.579989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.579989 (E_RNA) where: Base-Base interactions energy: -90.909 where: short stacking energy: -41.722 Base-Backbone interact. energy: 0.204 local terms energy: -65.874727 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -4.921 tors. eta vs tors. theta energy: -7.661 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -235.480277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.480277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.618472 (E_RNA) where: Base-Base interactions energy: -137.509 where: short stacking energy: -88.581 Base-Backbone interact. energy: -0.193 local terms energy: -97.916774 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -210.913389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.913389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.061707 (E_RNA) where: Base-Base interactions energy: -110.781 where: short stacking energy: -69.691 Base-Backbone interact. energy: -0.240 local terms energy: -100.040716 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -18.418 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -216.661583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.661583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.718080 (E_RNA) where: Base-Base interactions energy: -123.680 where: short stacking energy: -83.459 Base-Backbone interact. energy: -0.109 local terms energy: -92.928493 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -193.019640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.019640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.019640 (E_RNA) where: Base-Base interactions energy: -100.125 where: short stacking energy: -58.869 Base-Backbone interact. energy: -0.256 local terms energy: -92.638991 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -14.912 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -165.419647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.419647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.419647 (E_RNA) where: Base-Base interactions energy: -96.475 where: short stacking energy: -57.751 Base-Backbone interact. energy: 3.522 local terms energy: -72.466311 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -9.921 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -13.589 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: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -183.773319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.773319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.920277 (E_RNA) where: Base-Base interactions energy: -102.135 where: short stacking energy: -70.198 Base-Backbone interact. energy: -0.156 local terms energy: -81.629411 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -13.930 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -157.685606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.685606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.806829 (E_RNA) where: Base-Base interactions energy: -81.461 where: short stacking energy: -52.467 Base-Backbone interact. energy: -0.024 local terms energy: -76.321694 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -10.629 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -143.542178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.542178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.542178 (E_RNA) where: Base-Base interactions energy: -72.112 where: short stacking energy: -43.710 Base-Backbone interact. energy: -0.296 local terms energy: -71.134166 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -7.371 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -151.718807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.718807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.777472 (E_RNA) where: Base-Base interactions energy: -81.321 where: short stacking energy: -52.900 Base-Backbone interact. energy: -0.201 local terms energy: -70.255316 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -7.320 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -143.581830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.581830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.650108 (E_RNA) where: Base-Base interactions energy: -75.519 where: short stacking energy: -41.733 Base-Backbone interact. energy: 1.727 local terms energy: -69.857730 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -4.252 tors. eta vs tors. theta energy: -7.817 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -230.401803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.401803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.441920 (E_RNA) where: Base-Base interactions energy: -128.641 where: short stacking energy: -85.963 Base-Backbone interact. energy: -0.096 local terms energy: -101.705484 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -221.927921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.927921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.927921 (E_RNA) where: Base-Base interactions energy: -129.677 where: short stacking energy: -83.811 Base-Backbone interact. energy: -0.508 local terms energy: -91.743177 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -20.440 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: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -208.126773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.126773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.134449 (E_RNA) where: Base-Base interactions energy: -116.972 where: short stacking energy: -64.954 Base-Backbone interact. energy: -0.216 local terms energy: -90.946541 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -17.188 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -193.879933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.879933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.879933 (E_RNA) where: Base-Base interactions energy: -107.804 where: short stacking energy: -57.484 Base-Backbone interact. energy: -0.103 local terms energy: -85.972917 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -16.562 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: 400 Temperature: 1.100000 Total energy: -186.379614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.379614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.379614 (E_RNA) where: Base-Base interactions energy: -103.887 where: short stacking energy: -67.194 Base-Backbone interact. energy: -0.346 local terms energy: -82.146480 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -13.689 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: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -181.576807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.576807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.576807 (E_RNA) where: Base-Base interactions energy: -97.440 where: short stacking energy: -56.653 Base-Backbone interact. energy: -0.256 local terms energy: -83.880685 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -11.657 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: 400 Temperature: 1.200000 Total energy: -160.074399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.074399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.183805 (E_RNA) where: Base-Base interactions energy: -79.397 where: short stacking energy: -47.098 Base-Backbone interact. energy: -0.269 local terms energy: -80.518304 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -7.277 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -150.570797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.570797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.602136 (E_RNA) where: Base-Base interactions energy: -78.617 where: short stacking energy: -51.947 Base-Backbone interact. energy: -0.240 local terms energy: -71.745144 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -11.049 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -142.642700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.642700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.656621 (E_RNA) where: Base-Base interactions energy: -65.000 where: short stacking energy: -34.398 Base-Backbone interact. energy: -0.202 local terms energy: -77.454059 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -6.054 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -142.496101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.496101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.524158 (E_RNA) where: Base-Base interactions energy: -75.262 where: short stacking energy: -46.199 Base-Backbone interact. energy: -0.241 local terms energy: -67.021599 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -215.733294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.733294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.733294 (E_RNA) where: Base-Base interactions energy: -116.047 where: short stacking energy: -70.698 Base-Backbone interact. energy: -0.026 local terms energy: -99.660205 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -20.215 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: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -229.868469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.868469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.877692 (E_RNA) where: Base-Base interactions energy: -124.084 where: short stacking energy: -80.174 Base-Backbone interact. energy: -0.109 local terms energy: -105.684352 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -23.035 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -210.493027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.493027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.518859 (E_RNA) where: Base-Base interactions energy: -120.865 where: short stacking energy: -75.373 Base-Backbone interact. energy: -0.198 local terms energy: -89.456196 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -18.945 Dist. restrs. and SS energy: 0.026 (S_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: 401 Temperature: 1.050000 Total energy: -201.348320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.348320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.348320 (E_RNA) where: Base-Base interactions energy: -111.364 where: short stacking energy: -79.731 Base-Backbone interact. energy: -0.169 local terms energy: -89.815048 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -18.875 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: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -190.876171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.876171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.876171 (E_RNA) where: Base-Base interactions energy: -102.653 where: short stacking energy: -59.076 Base-Backbone interact. energy: -0.207 local terms energy: -88.016700 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -14.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -170.049479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.049479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.093512 (E_RNA) where: Base-Base interactions energy: -87.580 where: short stacking energy: -52.176 Base-Backbone interact. energy: -0.583 local terms energy: -81.930623 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -9.514 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -154.427792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.427792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.471961 (E_RNA) where: Base-Base interactions energy: -77.428 where: short stacking energy: -48.159 Base-Backbone interact. energy: -0.140 local terms energy: -76.904040 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -9.168 Dist. restrs. and SS energy: 0.044 (S_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: 401 Temperature: 1.250000 Total energy: -149.355738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.355738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.355738 (E_RNA) where: Base-Base interactions energy: -83.501 where: short stacking energy: -49.890 Base-Backbone interact. energy: -0.758 local terms energy: -65.097092 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -7.104 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: 401 Temperature: 1.300000 Total energy: -141.358207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.358207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.358207 (E_RNA) where: Base-Base interactions energy: -70.815 where: short stacking energy: -43.383 Base-Backbone interact. energy: -0.403 local terms energy: -70.140003 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -7.613 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: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -147.787941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.787941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.788459 (E_RNA) where: Base-Base interactions energy: -83.189 where: short stacking energy: -40.404 Base-Backbone interact. energy: 0.792 local terms energy: -65.391431 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: 0.757 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -222.568473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.568473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.568473 (E_RNA) where: Base-Base interactions energy: -125.038 where: short stacking energy: -75.656 Base-Backbone interact. energy: -0.065 local terms energy: -97.464991 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -18.434 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -232.693342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.693342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.693342 (E_RNA) where: Base-Base interactions energy: -122.972 where: short stacking energy: -84.465 Base-Backbone interact. energy: -0.007 local terms energy: -109.714742 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -22.815 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: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -198.092554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.092554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.167657 (E_RNA) where: Base-Base interactions energy: -106.187 where: short stacking energy: -63.995 Base-Backbone interact. energy: 0.067 local terms energy: -92.047656 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -16.956 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -192.752812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.752812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.851047 (E_RNA) where: Base-Base interactions energy: -108.006 where: short stacking energy: -63.791 Base-Backbone interact. energy: -0.351 local terms energy: -84.494756 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -15.670 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -200.068447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.068447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.103655 (E_RNA) where: Base-Base interactions energy: -109.622 where: short stacking energy: -67.369 Base-Backbone interact. energy: -0.031 local terms energy: -90.450229 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -178.531466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.531466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.531466 (E_RNA) where: Base-Base interactions energy: -100.679 where: short stacking energy: -54.758 Base-Backbone interact. energy: -0.810 local terms energy: -77.042289 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -9.094 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: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -156.487393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.487393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.517792 (E_RNA) where: Base-Base interactions energy: -83.451 where: short stacking energy: -54.567 Base-Backbone interact. energy: -0.137 local terms energy: -72.929588 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -8.157 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -153.496167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.496167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.496167 (E_RNA) where: Base-Base interactions energy: -77.810 where: short stacking energy: -42.571 Base-Backbone interact. energy: -0.238 local terms energy: -75.447455 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -5.621 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: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -138.412193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.412193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.478362 (E_RNA) where: Base-Base interactions energy: -64.323 where: short stacking energy: -37.185 Base-Backbone interact. energy: -0.212 local terms energy: -73.943045 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -5.677 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -145.316733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.316733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.316733 (E_RNA) where: Base-Base interactions energy: -81.532 where: short stacking energy: -39.628 Base-Backbone interact. energy: -0.154 local terms energy: -63.631253 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -2.652 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: 403 Temperature: 0.900000 Total energy: -233.838655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.838655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.855704 (E_RNA) where: Base-Base interactions energy: -130.175 where: short stacking energy: -85.426 Base-Backbone interact. energy: -0.110 local terms energy: -103.570558 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -211.415742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.415742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.075600 (E_RNA) where: Base-Base interactions energy: -117.980 where: short stacking energy: -74.386 Base-Backbone interact. energy: -0.328 local terms energy: -93.768394 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -20.112 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -215.692436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.692436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.697760 (E_RNA) where: Base-Base interactions energy: -110.841 where: short stacking energy: -68.542 Base-Backbone interact. energy: -0.091 local terms energy: -104.766110 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -21.056 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -198.532043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.532043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.572963 (E_RNA) where: Base-Base interactions energy: -103.227 where: short stacking energy: -70.511 Base-Backbone interact. energy: -0.026 local terms energy: -95.320301 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -14.726 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -197.920735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.920735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.111633 (E_RNA) where: Base-Base interactions energy: -112.145 where: short stacking energy: -72.341 Base-Backbone interact. energy: -0.054 local terms energy: -85.912518 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -12.622 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -173.754150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.754150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.764993 (E_RNA) where: Base-Base interactions energy: -99.731 where: short stacking energy: -60.422 Base-Backbone interact. energy: 0.941 local terms energy: -74.975144 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -15.574 Dist. restrs. and SS energy: 0.011 (S_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: 403 Temperature: 1.200000 Total energy: -148.141797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.141797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.145323 (E_RNA) where: Base-Base interactions energy: -64.891 where: short stacking energy: -31.191 Base-Backbone interact. energy: -0.145 local terms energy: -83.109842 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -4.154 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -144.060194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.060194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.211323 (E_RNA) where: Base-Base interactions energy: -66.893 where: short stacking energy: -40.070 Base-Backbone interact. energy: 0.081 local terms energy: -77.399631 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -3.717 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -150.964406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.964406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.964406 (E_RNA) where: Base-Base interactions energy: -89.936 where: short stacking energy: -46.346 Base-Backbone interact. energy: -0.317 local terms energy: -60.711235 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -4.597 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -136.723103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.723103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.723103 (E_RNA) where: Base-Base interactions energy: -67.601 where: short stacking energy: -38.484 Base-Backbone interact. energy: -0.179 local terms energy: -68.942751 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -4.835 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: 404 Temperature: 0.900000 Total energy: -235.949045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.949045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.949045 (E_RNA) where: Base-Base interactions energy: -124.392 where: short stacking energy: -82.341 Base-Backbone interact. energy: -0.022 local terms energy: -111.534851 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -28.028 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: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -237.940115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.940115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.053963 (E_RNA) where: Base-Base interactions energy: -131.968 where: short stacking energy: -88.056 Base-Backbone interact. energy: -0.165 local terms energy: -105.921074 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -218.341132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.341132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.359029 (E_RNA) where: Base-Base interactions energy: -128.503 where: short stacking energy: -85.053 Base-Backbone interact. energy: -0.180 local terms energy: -89.676042 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -18.584 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -207.398326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.398326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.398326 (E_RNA) where: Base-Base interactions energy: -118.217 where: short stacking energy: -72.728 Base-Backbone interact. energy: -0.103 local terms energy: -89.078111 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -15.202 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: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -205.194415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.194415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.194415 (E_RNA) where: Base-Base interactions energy: -116.650 where: short stacking energy: -75.657 Base-Backbone interact. energy: -0.072 local terms energy: -88.472123 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -19.798 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -167.789766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.789766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.793142 (E_RNA) where: Base-Base interactions energy: -98.539 where: short stacking energy: -51.665 Base-Backbone interact. energy: -0.171 local terms energy: -69.083644 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -6.082 tors. eta vs tors. theta energy: -10.755 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -168.801358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.801358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.906290 (E_RNA) where: Base-Base interactions energy: -92.420 where: short stacking energy: -55.887 Base-Backbone interact. energy: 0.749 local terms energy: -77.235195 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -10.790 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -153.695629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.695629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.699010 (E_RNA) where: Base-Base interactions energy: -79.894 where: short stacking energy: -42.945 Base-Backbone interact. energy: 0.295 local terms energy: -74.099562 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -12.257 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -9.886 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -141.205763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.205763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.235367 (E_RNA) where: Base-Base interactions energy: -72.700 where: short stacking energy: -40.251 Base-Backbone interact. energy: -0.354 local terms energy: -68.181204 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -3.392 tors. eta vs tors. theta energy: -6.883 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -131.727731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.727731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.727731 (E_RNA) where: Base-Base interactions energy: -73.147 where: short stacking energy: -44.497 Base-Backbone interact. energy: -0.450 local terms energy: -58.131106 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -5.501 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: 405 Temperature: 0.900000 Total energy: -218.015459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.015459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.047286 (E_RNA) where: Base-Base interactions energy: -125.714 where: short stacking energy: -73.825 Base-Backbone interact. energy: -0.120 local terms energy: -92.213625 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -19.243 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -210.814440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.814440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.852274 (E_RNA) where: Base-Base interactions energy: -116.353 where: short stacking energy: -76.636 Base-Backbone interact. energy: -0.003 local terms energy: -94.496179 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -16.435 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -234.141309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.141309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.438802 (E_RNA) where: Base-Base interactions energy: -126.158 where: short stacking energy: -81.278 Base-Backbone interact. energy: -0.067 local terms energy: -108.214449 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -202.764413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.764413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.976367 (E_RNA) where: Base-Base interactions energy: -105.129 where: short stacking energy: -74.398 Base-Backbone interact. energy: -0.551 local terms energy: -97.296218 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -21.787 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -206.569822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.569822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.569822 (E_RNA) where: Base-Base interactions energy: -118.341 where: short stacking energy: -73.478 Base-Backbone interact. energy: -0.146 local terms energy: -88.082753 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -17.476 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: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -172.185693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.185693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.259376 (E_RNA) where: Base-Base interactions energy: -91.124 where: short stacking energy: -58.576 Base-Backbone interact. energy: -0.041 local terms energy: -81.095185 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -8.172 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -161.008088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.008088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.035521 (E_RNA) where: Base-Base interactions energy: -92.436 where: short stacking energy: -57.121 Base-Backbone interact. energy: -0.265 local terms energy: -68.334335 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -10.542 Dist. restrs. and SS energy: 0.027 (S_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: 405 Temperature: 1.250000 Total energy: -152.826746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.826746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.937367 (E_RNA) where: Base-Base interactions energy: -85.166 where: short stacking energy: -50.613 Base-Backbone interact. energy: -0.551 local terms energy: -67.220075 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -7.025 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -152.110879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.110879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.114545 (E_RNA) where: Base-Base interactions energy: -78.437 where: short stacking energy: -36.157 Base-Backbone interact. energy: -0.152 local terms energy: -73.525025 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -9.806 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -135.184877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.184877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.304576 (E_RNA) where: Base-Base interactions energy: -69.812 where: short stacking energy: -44.476 Base-Backbone interact. energy: -0.383 local terms energy: -65.109852 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -9.444 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -220.779719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.779719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.779719 (E_RNA) where: Base-Base interactions energy: -128.813 where: short stacking energy: -89.129 Base-Backbone interact. energy: -0.116 local terms energy: -91.850027 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -18.895 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: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -234.272629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.272629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.272629 (E_RNA) where: Base-Base interactions energy: -133.631 where: short stacking energy: -90.160 Base-Backbone interact. energy: -0.002 local terms energy: -100.640122 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -25.663 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: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -220.078849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.078849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.078849 (E_RNA) where: Base-Base interactions energy: -117.989 where: short stacking energy: -78.252 Base-Backbone interact. energy: -0.118 local terms energy: -101.972022 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -23.869 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: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -192.795171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.795171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.795171 (E_RNA) where: Base-Base interactions energy: -103.319 where: short stacking energy: -63.459 Base-Backbone interact. energy: 0.168 local terms energy: -89.644774 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -14.784 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -193.557388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.557388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.603245 (E_RNA) where: Base-Base interactions energy: -108.469 where: short stacking energy: -65.176 Base-Backbone interact. energy: -0.296 local terms energy: -84.837918 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -15.517 Dist. restrs. and SS energy: 0.046 (S_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: -174.305131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.305131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.305131 (E_RNA) where: Base-Base interactions energy: -89.255 where: short stacking energy: -49.652 Base-Backbone interact. energy: -0.135 local terms energy: -84.915952 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -6.915 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: 406 Temperature: 1.200000 Total energy: -170.127369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.127369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.127369 (E_RNA) where: Base-Base interactions energy: -87.875 where: short stacking energy: -57.218 Base-Backbone interact. energy: -0.371 local terms energy: -81.880716 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -14.441 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: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -145.876004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.876004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.876004 (E_RNA) where: Base-Base interactions energy: -72.847 where: short stacking energy: -49.335 Base-Backbone interact. energy: -0.849 local terms energy: -72.179501 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -5.619 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: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -139.351486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.351486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.385073 (E_RNA) where: Base-Base interactions energy: -59.565 where: short stacking energy: -38.069 Base-Backbone interact. energy: -0.069 local terms energy: -79.751272 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -5.994 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -132.006800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.006800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.095933 (E_RNA) where: Base-Base interactions energy: -59.125 where: short stacking energy: -34.677 Base-Backbone interact. energy: 0.442 local terms energy: -73.413030 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: 0.498 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -226.102660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.102660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.102660 (E_RNA) where: Base-Base interactions energy: -123.109 where: short stacking energy: -82.086 Base-Backbone interact. energy: -0.037 local terms energy: -102.957405 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -23.377 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: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -236.385124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.385124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.402816 (E_RNA) where: Base-Base interactions energy: -126.474 where: short stacking energy: -84.855 Base-Backbone interact. energy: -0.028 local terms energy: -109.900901 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -224.266075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.266075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.285370 (E_RNA) where: Base-Base interactions energy: -125.754 where: short stacking energy: -79.997 Base-Backbone interact. energy: -0.005 local terms energy: -98.525892 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -23.351 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -189.388103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.388103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.471029 (E_RNA) where: Base-Base interactions energy: -97.508 where: short stacking energy: -50.643 Base-Backbone interact. energy: 1.934 local terms energy: -93.896725 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -11.560 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -191.019190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.019190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.019190 (E_RNA) where: Base-Base interactions energy: -107.158 where: short stacking energy: -59.898 Base-Backbone interact. energy: -0.109 local terms energy: -83.752303 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -10.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -174.354335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.354335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.399135 (E_RNA) where: Base-Base interactions energy: -94.140 where: short stacking energy: -53.073 Base-Backbone interact. energy: -0.369 local terms energy: -79.889835 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -13.069 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -154.457354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.457354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.462406 (E_RNA) where: Base-Base interactions energy: -82.541 where: short stacking energy: -50.602 Base-Backbone interact. energy: -0.167 local terms energy: -71.754859 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -8.868 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -164.333390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.333390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.333390 (E_RNA) where: Base-Base interactions energy: -98.028 where: short stacking energy: -52.914 Base-Backbone interact. energy: -0.320 local terms energy: -65.984557 where: bonds (distance) C4'-P energy: -9.998 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -9.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -121.088862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.088862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.649681 (E_RNA) where: Base-Base interactions energy: -49.360 where: short stacking energy: -41.368 Base-Backbone interact. energy: 0.465 local terms energy: -73.754102 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -6.339 tors. eta vs tors. theta energy: -9.168 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -144.521072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.521072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.536960 (E_RNA) where: Base-Base interactions energy: -72.772 where: short stacking energy: -41.579 Base-Backbone interact. energy: -0.024 local terms energy: -71.740708 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -6.005 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -228.317861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.317861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.317861 (E_RNA) where: Base-Base interactions energy: -119.947 where: short stacking energy: -78.316 Base-Backbone interact. energy: 1.020 local terms energy: -109.391648 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -21.962 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: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -232.182251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.182251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.240498 (E_RNA) where: Base-Base interactions energy: -127.470 where: short stacking energy: -86.051 Base-Backbone interact. energy: 0.709 local terms energy: -105.479126 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -200.666913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.666913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.667382 (E_RNA) where: Base-Base interactions energy: -118.206 where: short stacking energy: -70.286 Base-Backbone interact. energy: -0.079 local terms energy: -82.382313 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -20.973 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: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -209.019665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.019665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.019744 (E_RNA) where: Base-Base interactions energy: -105.985 where: short stacking energy: -65.882 Base-Backbone interact. energy: -0.176 local terms energy: -102.859302 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -20.152 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: 408 Temperature: 1.100000 Total energy: -169.968779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.968779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.968779 (E_RNA) where: Base-Base interactions energy: -95.860 where: short stacking energy: -47.282 Base-Backbone interact. energy: -0.117 local terms energy: -73.991628 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -6.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -177.601535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.601535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.605533 (E_RNA) where: Base-Base interactions energy: -97.737 where: short stacking energy: -68.513 Base-Backbone interact. energy: 0.042 local terms energy: -79.911295 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -13.089 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -148.215369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.215369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.215369 (E_RNA) where: Base-Base interactions energy: -79.563 where: short stacking energy: -41.612 Base-Backbone interact. energy: -0.326 local terms energy: -68.326351 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -6.544 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: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -163.772660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.772660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.780947 (E_RNA) where: Base-Base interactions energy: -85.310 where: short stacking energy: -56.673 Base-Backbone interact. energy: -0.439 local terms energy: -78.032024 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -15.786 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -152.980778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.980778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.980778 (E_RNA) where: Base-Base interactions energy: -71.313 where: short stacking energy: -46.687 Base-Backbone interact. energy: 0.233 local terms energy: -81.901046 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -14.093 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -139.603556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.603556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.603556 (E_RNA) where: Base-Base interactions energy: -62.294 where: short stacking energy: -35.731 Base-Backbone interact. energy: -0.298 local terms energy: -77.010742 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -4.266 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: 409 Temperature: 0.900000 Total energy: -234.788097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.788097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.788097 (E_RNA) where: Base-Base interactions energy: -129.178 where: short stacking energy: -86.528 Base-Backbone interact. energy: -0.009 local terms energy: -105.601491 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -27.487 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: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -211.915841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.915841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.924399 (E_RNA) where: Base-Base interactions energy: -116.826 where: short stacking energy: -74.528 Base-Backbone interact. energy: -0.855 local terms energy: -94.243015 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -17.270 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -215.042489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.042489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.148319 (E_RNA) where: Base-Base interactions energy: -126.427 where: short stacking energy: -75.791 Base-Backbone interact. energy: 0.165 local terms energy: -88.886218 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -22.733 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -212.256203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.256203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.416355 (E_RNA) where: Base-Base interactions energy: -121.401 where: short stacking energy: -79.007 Base-Backbone interact. energy: -0.006 local terms energy: -91.009561 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -172.061135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.061135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.249805 (E_RNA) where: Base-Base interactions energy: -88.993 where: short stacking energy: -60.102 Base-Backbone interact. energy: -0.173 local terms energy: -83.083307 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -175.542700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.542700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.545161 (E_RNA) where: Base-Base interactions energy: -96.381 where: short stacking energy: -56.905 Base-Backbone interact. energy: -0.148 local terms energy: -79.016035 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -12.117 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -163.801181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.801181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.801181 (E_RNA) where: Base-Base interactions energy: -86.463 where: short stacking energy: -54.523 Base-Backbone interact. energy: 1.673 local terms energy: -79.010420 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -7.962 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: 409 Temperature: 1.250000 Total energy: -146.879323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.879323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.943515 (E_RNA) where: Base-Base interactions energy: -84.782 where: short stacking energy: -43.256 Base-Backbone interact. energy: -0.110 local terms energy: -62.051961 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -1.966 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -143.279913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.279913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.332913 (E_RNA) where: Base-Base interactions energy: -83.138 where: short stacking energy: -49.801 Base-Backbone interact. energy: -0.288 local terms energy: -59.906659 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -12.006 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -130.613256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.613256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.677794 (E_RNA) where: Base-Base interactions energy: -71.061 where: short stacking energy: -42.485 Base-Backbone interact. energy: -0.397 local terms energy: -59.220108 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -1.546 tors. eta vs tors. theta energy: -1.022 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -237.857629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.857629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.857629 (E_RNA) where: Base-Base interactions energy: -135.045 where: short stacking energy: -88.922 Base-Backbone interact. energy: -0.006 local terms energy: -102.806226 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -28.234 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: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -225.018046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.018046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.024969 (E_RNA) where: Base-Base interactions energy: -119.796 where: short stacking energy: -81.976 Base-Backbone interact. energy: -0.111 local terms energy: -105.117486 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -20.937 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -204.565861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.565861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.565861 (E_RNA) where: Base-Base interactions energy: -110.286 where: short stacking energy: -67.636 Base-Backbone interact. energy: -0.232 local terms energy: -94.047809 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -12.037 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: 410 Temperature: 1.050000 Total energy: -213.905877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.905877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.905877 (E_RNA) where: Base-Base interactions energy: -122.072 where: short stacking energy: -77.746 Base-Backbone interact. energy: -0.054 local terms energy: -91.780423 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -4.184 tors. eta vs tors. theta energy: -25.164 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: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -181.267454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.267454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.267454 (E_RNA) where: Base-Base interactions energy: -97.261 where: short stacking energy: -60.659 Base-Backbone interact. energy: -0.217 local terms energy: -83.789113 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -13.789 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: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -160.125638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.125638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.125638 (E_RNA) where: Base-Base interactions energy: -78.639 where: short stacking energy: -55.739 Base-Backbone interact. energy: -0.787 local terms energy: -80.699895 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -12.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -169.783633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.783633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.845432 (E_RNA) where: Base-Base interactions energy: -96.221 where: short stacking energy: -53.838 Base-Backbone interact. energy: 0.507 local terms energy: -74.131145 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -12.686 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -148.508698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.508698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.508698 (E_RNA) where: Base-Base interactions energy: -80.171 where: short stacking energy: -49.558 Base-Backbone interact. energy: 0.386 local terms energy: -68.723208 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -7.902 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -10.152 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: 410 Temperature: 1.300000 Total energy: -144.633789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.633789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.727500 (E_RNA) where: Base-Base interactions energy: -59.630 where: short stacking energy: -32.346 Base-Backbone interact. energy: -0.085 local terms energy: -85.012537 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -10.002 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -142.101257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.101257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.101257 (E_RNA) where: Base-Base interactions energy: -73.939 where: short stacking energy: -44.599 Base-Backbone interact. energy: 0.647 local terms energy: -68.808834 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -8.474 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -6.503 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: 411 Temperature: 0.900000 Total energy: -232.579775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.579775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.581129 (E_RNA) where: Base-Base interactions energy: -128.984 where: short stacking energy: -87.583 Base-Backbone interact. energy: -0.028 local terms energy: -103.569188 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -24.783 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -229.310601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.310601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.310601 (E_RNA) where: Base-Base interactions energy: -131.737 where: short stacking energy: -88.046 Base-Backbone interact. energy: -0.559 local terms energy: -97.013905 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -25.942 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: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -217.310951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.310951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.342521 (E_RNA) where: Base-Base interactions energy: -126.747 where: short stacking energy: -84.162 Base-Backbone interact. energy: -0.076 local terms energy: -90.518973 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -19.594 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -184.734905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.734905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.081932 (E_RNA) where: Base-Base interactions energy: -98.391 where: short stacking energy: -73.063 Base-Backbone interact. energy: -0.053 local terms energy: -86.638710 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -20.224 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -195.721414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.721414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.721414 (E_RNA) where: Base-Base interactions energy: -107.749 where: short stacking energy: -64.289 Base-Backbone interact. energy: 0.170 local terms energy: -88.142314 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -13.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -175.366330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.366330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.492362 (E_RNA) where: Base-Base interactions energy: -95.292 where: short stacking energy: -68.581 Base-Backbone interact. energy: -0.944 local terms energy: -79.256396 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -15.628 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -146.077140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.077140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.088898 (E_RNA) where: Base-Base interactions energy: -77.761 where: short stacking energy: -50.328 Base-Backbone interact. energy: -0.177 local terms energy: -68.150179 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 0.012 (S_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: 411 Temperature: 1.250000 Total energy: -148.977176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.977176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.977176 (E_RNA) where: Base-Base interactions energy: -78.984 where: short stacking energy: -54.720 Base-Backbone interact. energy: -0.134 local terms energy: -69.859354 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -12.638 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -8.115 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: 411 Temperature: 1.300000 Total energy: -129.988778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.988778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.053876 (E_RNA) where: Base-Base interactions energy: -60.322 where: short stacking energy: -38.050 Base-Backbone interact. energy: -0.209 local terms energy: -69.522665 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -2.769 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -133.628661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.628661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.637035 (E_RNA) where: Base-Base interactions energy: -76.322 where: short stacking energy: -38.198 Base-Backbone interact. energy: -0.408 local terms energy: -56.907562 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: 2.064 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -240.641822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.641822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.641822 (E_RNA) where: Base-Base interactions energy: -135.845 where: short stacking energy: -90.060 Base-Backbone interact. energy: -0.005 local terms energy: -104.792351 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -27.325 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -222.484657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.484657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.487409 (E_RNA) where: Base-Base interactions energy: -120.433 where: short stacking energy: -78.308 Base-Backbone interact. energy: -0.053 local terms energy: -102.000872 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -22.169 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -181.085127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.085127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.151992 (E_RNA) where: Base-Base interactions energy: -94.002 where: short stacking energy: -67.644 Base-Backbone interact. energy: -0.091 local terms energy: -87.059422 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -14.527 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -193.682858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.682858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.891066 (E_RNA) where: Base-Base interactions energy: -107.559 where: short stacking energy: -70.024 Base-Backbone interact. energy: 0.534 local terms energy: -86.865978 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -16.399 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -179.264010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.264010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.388312 (E_RNA) where: Base-Base interactions energy: -109.300 where: short stacking energy: -56.460 Base-Backbone interact. energy: -0.327 local terms energy: -69.761356 where: bonds (distance) C4'-P energy: -9.617 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -9.423 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -178.904514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.904514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.904514 (E_RNA) where: Base-Base interactions energy: -94.440 where: short stacking energy: -68.238 Base-Backbone interact. energy: 0.514 local terms energy: -84.978325 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -16.329 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: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -150.745910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.745910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.757286 (E_RNA) where: Base-Base interactions energy: -75.082 where: short stacking energy: -46.166 Base-Backbone interact. energy: -0.194 local terms energy: -75.481699 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -5.092 tors. eta vs tors. theta energy: -10.670 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -140.674562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.674562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.674562 (E_RNA) where: Base-Base interactions energy: -67.344 where: short stacking energy: -36.101 Base-Backbone interact. energy: 0.723 local terms energy: -74.054462 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -4.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -137.355367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.355367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.380836 (E_RNA) where: Base-Base interactions energy: -61.474 where: short stacking energy: -38.305 Base-Backbone interact. energy: -0.112 local terms energy: -75.794149 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -9.522 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -128.717036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.717036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.717036 (E_RNA) where: Base-Base interactions energy: -62.477 where: short stacking energy: -35.206 Base-Backbone interact. energy: 1.239 local terms energy: -67.478673 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: 2.116 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: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -240.033779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.033779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.082334 (E_RNA) where: Base-Base interactions energy: -134.713 where: short stacking energy: -91.715 Base-Backbone interact. energy: -0.216 local terms energy: -105.152963 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -222.771688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.771688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.811524 (E_RNA) where: Base-Base interactions energy: -118.741 where: short stacking energy: -85.299 Base-Backbone interact. energy: -0.107 local terms energy: -103.963722 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -20.716 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -191.204389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.204389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.204389 (E_RNA) where: Base-Base interactions energy: -111.950 where: short stacking energy: -75.907 Base-Backbone interact. energy: -0.219 local terms energy: -79.035451 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -12.923 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: 413 Temperature: 1.050000 Total energy: -206.694522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.694522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.947138 (E_RNA) where: Base-Base interactions energy: -114.915 where: short stacking energy: -68.216 Base-Backbone interact. energy: 0.092 local terms energy: -92.124240 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -13.827 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -183.656489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.656489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.656489 (E_RNA) where: Base-Base interactions energy: -104.428 where: short stacking energy: -63.811 Base-Backbone interact. energy: 1.079 local terms energy: -80.307966 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -16.117 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: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -177.988840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.988840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.124593 (E_RNA) where: Base-Base interactions energy: -97.208 where: short stacking energy: -67.669 Base-Backbone interact. energy: -0.021 local terms energy: -80.895465 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -16.951 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -162.857862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.857862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.001511 (E_RNA) where: Base-Base interactions energy: -82.177 where: short stacking energy: -51.904 Base-Backbone interact. energy: 0.074 local terms energy: -80.898795 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -14.977 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -152.709568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.709568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.729130 (E_RNA) where: Base-Base interactions energy: -74.119 where: short stacking energy: -36.184 Base-Backbone interact. energy: -0.559 local terms energy: -78.051310 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -8.810 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -146.311858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.311858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.462165 (E_RNA) where: Base-Base interactions energy: -68.947 where: short stacking energy: -42.886 Base-Backbone interact. energy: -0.063 local terms energy: -77.452888 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -142.796280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.796280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.871918 (E_RNA) where: Base-Base interactions energy: -75.688 where: short stacking energy: -39.892 Base-Backbone interact. energy: -0.042 local terms energy: -67.141735 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -5.912 tors. eta vs tors. theta energy: -2.413 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -224.355960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.355960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.369948 (E_RNA) where: Base-Base interactions energy: -125.152 where: short stacking energy: -79.367 Base-Backbone interact. energy: -0.164 local terms energy: -99.053886 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -21.164 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -232.802198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.802198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.802198 (E_RNA) where: Base-Base interactions energy: -141.285 where: short stacking energy: -95.653 Base-Backbone interact. energy: 0.910 local terms energy: -92.427468 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -24.585 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: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -207.763297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.763297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.822847 (E_RNA) where: Base-Base interactions energy: -108.175 where: short stacking energy: -73.888 Base-Backbone interact. energy: -0.122 local terms energy: -99.526220 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -23.857 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -190.985048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.985048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.985048 (E_RNA) where: Base-Base interactions energy: -96.953 where: short stacking energy: -51.343 Base-Backbone interact. energy: -0.416 local terms energy: -93.616136 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -195.555514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.555514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.614398 (E_RNA) where: Base-Base interactions energy: -110.678 where: short stacking energy: -69.445 Base-Backbone interact. energy: 0.506 local terms energy: -85.443253 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -155.357349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.357349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.357349 (E_RNA) where: Base-Base interactions energy: -78.962 where: short stacking energy: -45.388 Base-Backbone interact. energy: -0.237 local terms energy: -76.157705 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -8.671 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: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -160.899490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.899490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.046291 (E_RNA) where: Base-Base interactions energy: -81.186 where: short stacking energy: -53.987 Base-Backbone interact. energy: -0.139 local terms energy: -79.721314 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -13.280 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -139.916615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.916615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.145780 (E_RNA) where: Base-Base interactions energy: -68.839 where: short stacking energy: -42.311 Base-Backbone interact. energy: -0.154 local terms energy: -71.152610 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -8.071 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -163.129490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.129490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.129490 (E_RNA) where: Base-Base interactions energy: -90.354 where: short stacking energy: -49.792 Base-Backbone interact. energy: -0.095 local terms energy: -72.680511 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -4.365 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: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -128.154877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.154877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.269889 (E_RNA) where: Base-Base interactions energy: -62.715 where: short stacking energy: -32.800 Base-Backbone interact. energy: -0.287 local terms energy: -65.268525 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -0.938 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -222.456370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.456370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.456370 (E_RNA) where: Base-Base interactions energy: -125.923 where: short stacking energy: -83.840 Base-Backbone interact. energy: -0.093 local terms energy: -96.439809 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -22.638 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: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -226.837681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.837681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.837681 (E_RNA) where: Base-Base interactions energy: -132.701 where: short stacking energy: -85.551 Base-Backbone interact. energy: 0.159 local terms energy: -94.295309 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -18.520 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: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -226.426747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.426747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.495010 (E_RNA) where: Base-Base interactions energy: -128.506 where: short stacking energy: -88.051 Base-Backbone interact. energy: -0.850 local terms energy: -97.139185 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -22.966 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -196.399602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.399602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.414595 (E_RNA) where: Base-Base interactions energy: -108.348 where: short stacking energy: -66.681 Base-Backbone interact. energy: -0.057 local terms energy: -88.010002 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -17.714 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -196.574455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.574455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.574455 (E_RNA) where: Base-Base interactions energy: -111.270 where: short stacking energy: -65.004 Base-Backbone interact. energy: -0.071 local terms energy: -85.233818 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -12.464 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: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -191.602361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.602361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.630068 (E_RNA) where: Base-Base interactions energy: -105.594 where: short stacking energy: -66.612 Base-Backbone interact. energy: -0.245 local terms energy: -85.790763 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -138.371085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.371085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.457560 (E_RNA) where: Base-Base interactions energy: -69.962 where: short stacking energy: -45.693 Base-Backbone interact. energy: -0.195 local terms energy: -68.301338 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -9.530 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -6.794 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -154.177225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.177225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.274194 (E_RNA) where: Base-Base interactions energy: -79.462 where: short stacking energy: -44.755 Base-Backbone interact. energy: -0.793 local terms energy: -74.019157 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -9.332 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -160.885319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.885319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.971870 (E_RNA) where: Base-Base interactions energy: -75.558 where: short stacking energy: -44.361 Base-Backbone interact. energy: -0.076 local terms energy: -85.338482 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -8.365 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -133.847514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.847514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.850444 (E_RNA) where: Base-Base interactions energy: -64.491 where: short stacking energy: -38.318 Base-Backbone interact. energy: -0.790 local terms energy: -68.569113 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -2.392 tors. eta vs tors. theta energy: -5.959 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -244.498940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.498940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.509044 (E_RNA) where: Base-Base interactions energy: -140.744 where: short stacking energy: -87.718 Base-Backbone interact. energy: -0.054 local terms energy: -103.710969 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -22.882 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -218.142699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.142699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.835163 (E_RNA) where: Base-Base interactions energy: -123.074 where: short stacking energy: -74.289 Base-Backbone interact. energy: -0.028 local terms energy: -95.733167 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -18.635 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -215.062846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.062846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.098504 (E_RNA) where: Base-Base interactions energy: -127.588 where: short stacking energy: -85.191 Base-Backbone interact. energy: -0.070 local terms energy: -87.440123 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -21.507 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -188.981534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.981534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.981534 (E_RNA) where: Base-Base interactions energy: -100.209 where: short stacking energy: -56.670 Base-Backbone interact. energy: 0.049 local terms energy: -88.821099 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -14.199 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: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -172.162835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.162835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.224742 (E_RNA) where: Base-Base interactions energy: -88.700 where: short stacking energy: -58.070 Base-Backbone interact. energy: 0.095 local terms energy: -83.620496 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -11.871 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -162.605295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.605295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.605295 (E_RNA) where: Base-Base interactions energy: -91.250 where: short stacking energy: -51.762 Base-Backbone interact. energy: -0.030 local terms energy: -71.325806 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -6.785 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: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -170.017568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.017568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.056913 (E_RNA) where: Base-Base interactions energy: -92.309 where: short stacking energy: -54.775 Base-Backbone interact. energy: 0.172 local terms energy: -77.919471 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -13.608 Dist. restrs. and SS energy: 0.039 (S_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: 416 Temperature: 1.250000 Total energy: -164.716373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.716373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.763462 (E_RNA) where: Base-Base interactions energy: -87.129 where: short stacking energy: -43.978 Base-Backbone interact. energy: -0.442 local terms energy: -77.191968 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -11.336 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -146.755404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.755404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.755404 (E_RNA) where: Base-Base interactions energy: -83.003 where: short stacking energy: -44.379 Base-Backbone interact. energy: -0.208 local terms energy: -63.544480 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -6.875 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: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -132.839410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.839410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.855686 (E_RNA) where: Base-Base interactions energy: -66.831 where: short stacking energy: -42.410 Base-Backbone interact. energy: -0.420 local terms energy: -65.604756 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -1.899 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -242.455390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.455390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.485961 (E_RNA) where: Base-Base interactions energy: -135.630 where: short stacking energy: -95.104 Base-Backbone interact. energy: -0.048 local terms energy: -106.807433 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -28.791 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -216.613977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.613977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.768077 (E_RNA) where: Base-Base interactions energy: -117.310 where: short stacking energy: -72.912 Base-Backbone interact. energy: -0.003 local terms energy: -99.455313 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -208.054244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.054244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.128545 (E_RNA) where: Base-Base interactions energy: -109.716 where: short stacking energy: -67.553 Base-Backbone interact. energy: -0.272 local terms energy: -98.140161 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -20.199 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -206.611136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.611136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.611136 (E_RNA) where: Base-Base interactions energy: -100.458 where: short stacking energy: -69.536 Base-Backbone interact. energy: -0.028 local terms energy: -106.125790 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -22.631 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: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -167.506098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.506098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.513467 (E_RNA) where: Base-Base interactions energy: -90.627 where: short stacking energy: -62.304 Base-Backbone interact. energy: 2.134 local terms energy: -79.020169 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -8.418 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -171.717928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.717928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.909337 (E_RNA) where: Base-Base interactions energy: -97.531 where: short stacking energy: -61.806 Base-Backbone interact. energy: -0.110 local terms energy: -74.268729 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -11.954 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -151.503499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.503499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.503499 (E_RNA) where: Base-Base interactions energy: -74.764 where: short stacking energy: -44.453 Base-Backbone interact. energy: -0.816 local terms energy: -75.923867 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -11.881 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -7.717 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: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -177.478643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.478643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.478643 (E_RNA) where: Base-Base interactions energy: -94.201 where: short stacking energy: -55.178 Base-Backbone interact. energy: -0.289 local terms energy: -82.989070 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -14.582 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: 417 Temperature: 1.300000 Total energy: -157.667574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.667574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.711306 (E_RNA) where: Base-Base interactions energy: -88.382 where: short stacking energy: -53.853 Base-Backbone interact. energy: -0.620 local terms energy: -68.708435 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -15.491 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -121.917073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.917073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.099037 (E_RNA) where: Base-Base interactions energy: -54.714 where: short stacking energy: -25.467 Base-Backbone interact. energy: -0.419 local terms energy: -66.966511 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -11.544 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: 3.909 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -233.130263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.130263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.282883 (E_RNA) where: Base-Base interactions energy: -130.564 where: short stacking energy: -87.520 Base-Backbone interact. energy: -0.057 local terms energy: -102.662156 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -231.928843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.928843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.948516 (E_RNA) where: Base-Base interactions energy: -132.678 where: short stacking energy: -90.408 Base-Backbone interact. energy: -0.116 local terms energy: -99.154429 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -202.105429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.105429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.105429 (E_RNA) where: Base-Base interactions energy: -115.801 where: short stacking energy: -69.981 Base-Backbone interact. energy: 0.459 local terms energy: -86.763573 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -16.830 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: 418 Temperature: 1.050000 Total energy: -206.819078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.819078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.819078 (E_RNA) where: Base-Base interactions energy: -106.737 where: short stacking energy: -63.936 Base-Backbone interact. energy: -0.117 local terms energy: -99.965003 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -23.332 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: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -173.904730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.904730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.984371 (E_RNA) where: Base-Base interactions energy: -91.152 where: short stacking energy: -64.529 Base-Backbone interact. energy: -0.526 local terms energy: -82.306040 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -9.358 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -176.484448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.484448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.548105 (E_RNA) where: Base-Base interactions energy: -88.941 where: short stacking energy: -60.130 Base-Backbone interact. energy: -0.145 local terms energy: -87.461495 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -12.736 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -163.567551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.567551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.646011 (E_RNA) where: Base-Base interactions energy: -85.020 where: short stacking energy: -50.843 Base-Backbone interact. energy: 0.256 local terms energy: -78.881086 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -7.904 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -163.189284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.189284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.212468 (E_RNA) where: Base-Base interactions energy: -83.586 where: short stacking energy: -49.737 Base-Backbone interact. energy: -0.748 local terms energy: -78.878368 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -11.499 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -148.756296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.756296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.840461 (E_RNA) where: Base-Base interactions energy: -81.199 where: short stacking energy: -55.611 Base-Backbone interact. energy: -0.133 local terms energy: -67.508907 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -3.328 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -127.944113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.944113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.944113 (E_RNA) where: Base-Base interactions energy: -64.125 where: short stacking energy: -34.236 Base-Backbone interact. energy: -0.830 local terms energy: -62.988284 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -4.275 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: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -230.415986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.415986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.472676 (E_RNA) where: Base-Base interactions energy: -129.545 where: short stacking energy: -86.234 Base-Backbone interact. energy: -0.339 local terms energy: -100.588223 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -21.998 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -236.947703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.947703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.947703 (E_RNA) where: Base-Base interactions energy: -137.812 where: short stacking energy: -92.990 Base-Backbone interact. energy: -0.100 local terms energy: -99.035861 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -24.327 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: 419 Temperature: 1.000000 Total energy: -213.365064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.365064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.374178 (E_RNA) where: Base-Base interactions energy: -122.158 where: short stacking energy: -82.189 Base-Backbone interact. energy: -0.166 local terms energy: -91.049460 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -17.662 Dist. restrs. and SS energy: 0.009 (S_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: 419 Temperature: 1.050000 Total energy: -193.381572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.381572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.381572 (E_RNA) where: Base-Base interactions energy: -102.189 where: short stacking energy: -65.535 Base-Backbone interact. energy: -0.378 local terms energy: -90.814589 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -14.049 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: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -163.683298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.683298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.683298 (E_RNA) where: Base-Base interactions energy: -83.681 where: short stacking energy: -52.704 Base-Backbone interact. energy: -0.422 local terms energy: -79.580111 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -10.705 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -183.675570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.675570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.749947 (E_RNA) where: Base-Base interactions energy: -99.703 where: short stacking energy: -54.379 Base-Backbone interact. energy: -0.336 local terms energy: -83.710531 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -15.665 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -162.895098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.895098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.969840 (E_RNA) where: Base-Base interactions energy: -87.893 where: short stacking energy: -44.255 Base-Backbone interact. energy: -0.333 local terms energy: -74.743816 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -7.503 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -151.511681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.511681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.521486 (E_RNA) where: Base-Base interactions energy: -81.040 where: short stacking energy: -49.554 Base-Backbone interact. energy: -0.328 local terms energy: -70.153432 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -0.776 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -140.841225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.841225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.841225 (E_RNA) where: Base-Base interactions energy: -74.783 where: short stacking energy: -44.661 Base-Backbone interact. energy: -0.383 local terms energy: -65.675286 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -12.156 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -8.970 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: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -129.928902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.928902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.005326 (E_RNA) where: Base-Base interactions energy: -64.006 where: short stacking energy: -33.167 Base-Backbone interact. energy: 0.493 local terms energy: -66.492586 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -2.258 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -238.861544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.861544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.869400 (E_RNA) where: Base-Base interactions energy: -130.663 where: short stacking energy: -85.981 Base-Backbone interact. energy: 0.050 local terms energy: -108.256176 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -25.515 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -221.136266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.136266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.190388 (E_RNA) where: Base-Base interactions energy: -125.716 where: short stacking energy: -74.589 Base-Backbone interact. energy: 1.780 local terms energy: -97.254802 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -20.192 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -204.702540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.702540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.702540 (E_RNA) where: Base-Base interactions energy: -118.368 where: short stacking energy: -73.952 Base-Backbone interact. energy: -0.194 local terms energy: -86.140493 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -16.375 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: 420 Temperature: 1.050000 Total energy: -197.106364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.106364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.145435 (E_RNA) where: Base-Base interactions energy: -106.755 where: short stacking energy: -77.830 Base-Backbone interact. energy: -0.003 local terms energy: -90.387917 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -223.911558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.911558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.915301 (E_RNA) where: Base-Base interactions energy: -122.271 where: short stacking energy: -79.429 Base-Backbone interact. energy: -0.066 local terms energy: -101.578312 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -23.545 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -166.961572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.961572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.961572 (E_RNA) where: Base-Base interactions energy: -90.362 where: short stacking energy: -62.327 Base-Backbone interact. energy: -0.195 local terms energy: -76.404119 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -13.084 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: 420 Temperature: 1.200000 Total energy: -160.091355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.091355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.091355 (E_RNA) where: Base-Base interactions energy: -85.248 where: short stacking energy: -52.143 Base-Backbone interact. energy: -0.137 local terms energy: -74.705610 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -12.142 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -14.567 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: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -147.161491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.161491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.161491 (E_RNA) where: Base-Base interactions energy: -84.164 where: short stacking energy: -44.460 Base-Backbone interact. energy: -0.423 local terms energy: -62.574525 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -5.214 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: 420 Temperature: 1.300000 Total energy: -139.669672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.669672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.669672 (E_RNA) where: Base-Base interactions energy: -70.084 where: short stacking energy: -41.513 Base-Backbone interact. energy: 0.538 local terms energy: -70.123550 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -8.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -138.062830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.062830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.065826 (E_RNA) where: Base-Base interactions energy: -61.136 where: short stacking energy: -35.755 Base-Backbone interact. energy: 1.234 local terms energy: -78.163749 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -8.123 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -217.799374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.799374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.803563 (E_RNA) where: Base-Base interactions energy: -117.122 where: short stacking energy: -77.123 Base-Backbone interact. energy: -0.087 local terms energy: -100.594517 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -20.048 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -225.389511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.389511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.389511 (E_RNA) where: Base-Base interactions energy: -116.970 where: short stacking energy: -73.700 Base-Backbone interact. energy: -0.441 local terms energy: -107.978281 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -25.424 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: 421 Temperature: 1.000000 Total energy: -198.784735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.784735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.787089 (E_RNA) where: Base-Base interactions energy: -116.431 where: short stacking energy: -74.012 Base-Backbone interact. energy: -0.121 local terms energy: -82.234834 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -12.085 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -17.339 Dist. restrs. and SS energy: 0.002 (S_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: 421 Temperature: 1.050000 Total energy: -209.827301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.827301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.859214 (E_RNA) where: Base-Base interactions energy: -117.804 where: short stacking energy: -74.643 Base-Backbone interact. energy: -0.160 local terms energy: -91.894887 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -18.443 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -187.713899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.713899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.743717 (E_RNA) where: Base-Base interactions energy: -98.430 where: short stacking energy: -59.618 Base-Backbone interact. energy: -0.128 local terms energy: -89.185214 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -15.028 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -178.642653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.642653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.697906 (E_RNA) where: Base-Base interactions energy: -87.853 where: short stacking energy: -57.297 Base-Backbone interact. energy: -0.048 local terms energy: -90.797147 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -15.651 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -156.066061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.066061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.066061 (E_RNA) where: Base-Base interactions energy: -82.695 where: short stacking energy: -56.914 Base-Backbone interact. energy: -0.247 local terms energy: -73.124140 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -13.683 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: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -138.909063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.909063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.552112 (E_RNA) where: Base-Base interactions energy: -62.415 where: short stacking energy: -37.959 Base-Backbone interact. energy: -0.785 local terms energy: -76.351797 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -10.866 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -133.866453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.866453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.866453 (E_RNA) where: Base-Base interactions energy: -67.764 where: short stacking energy: -42.600 Base-Backbone interact. energy: -0.109 local terms energy: -65.993061 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -6.915 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: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -119.346836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.346836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.378397 (E_RNA) where: Base-Base interactions energy: -64.086 where: short stacking energy: -31.426 Base-Backbone interact. energy: -0.351 local terms energy: -54.940685 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: 0.997 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -224.468637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.468637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.468637 (E_RNA) where: Base-Base interactions energy: -118.965 where: short stacking energy: -89.078 Base-Backbone interact. energy: -0.597 local terms energy: -104.906175 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -216.466623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.466623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.466623 (E_RNA) where: Base-Base interactions energy: -115.685 where: short stacking energy: -73.464 Base-Backbone interact. energy: -0.218 local terms energy: -100.563227 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -20.725 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: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -230.848553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.848553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.850110 (E_RNA) where: Base-Base interactions energy: -124.107 where: short stacking energy: -84.670 Base-Backbone interact. energy: -0.043 local terms energy: -106.699423 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -22.262 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -196.460218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.460218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.492456 (E_RNA) where: Base-Base interactions energy: -108.942 where: short stacking energy: -60.177 Base-Backbone interact. energy: 0.085 local terms energy: -87.635310 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -13.510 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -197.191153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.191153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.650519 (E_RNA) where: Base-Base interactions energy: -113.282 where: short stacking energy: -67.832 Base-Backbone interact. energy: -0.053 local terms energy: -84.315886 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -10.381 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -174.835254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.835254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.835254 (E_RNA) where: Base-Base interactions energy: -95.531 where: short stacking energy: -52.335 Base-Backbone interact. energy: -0.139 local terms energy: -79.164438 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -6.346 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: 422 Temperature: 1.200000 Total energy: -159.136948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.136948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.136948 (E_RNA) where: Base-Base interactions energy: -84.902 where: short stacking energy: -48.812 Base-Backbone interact. energy: 0.532 local terms energy: -74.766957 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -11.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -164.093615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.093615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.094779 (E_RNA) where: Base-Base interactions energy: -88.120 where: short stacking energy: -57.588 Base-Backbone interact. energy: -0.224 local terms energy: -75.751380 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -10.266 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -133.498625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.498625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.501098 (E_RNA) where: Base-Base interactions energy: -64.818 where: short stacking energy: -33.594 Base-Backbone interact. energy: -0.487 local terms energy: -68.195927 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -3.615 Dist. restrs. and SS energy: 0.002 (S_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: 422 Temperature: 1.350000 Total energy: -109.194355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.194355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.563797 (E_RNA) where: Base-Base interactions energy: -44.485 where: short stacking energy: -36.113 Base-Backbone interact. energy: -0.274 local terms energy: -66.804590 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: 0.189 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -245.835476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.835476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.837883 (E_RNA) where: Base-Base interactions energy: -137.909 where: short stacking energy: -95.942 Base-Backbone interact. energy: -0.002 local terms energy: -107.926778 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -222.991914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.991914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.991914 (E_RNA) where: Base-Base interactions energy: -122.599 where: short stacking energy: -83.073 Base-Backbone interact. energy: 0.161 local terms energy: -100.554043 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -27.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -219.883294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.883294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.925516 (E_RNA) where: Base-Base interactions energy: -119.640 where: short stacking energy: -74.499 Base-Backbone interact. energy: -0.172 local terms energy: -100.114401 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -182.190772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.190772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.190772 (E_RNA) where: Base-Base interactions energy: -107.774 where: short stacking energy: -57.852 Base-Backbone interact. energy: -0.097 local terms energy: -74.319733 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -10.058 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: 423 Temperature: 1.100000 Total energy: -186.637483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.637483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.821668 (E_RNA) where: Base-Base interactions energy: -99.369 where: short stacking energy: -64.336 Base-Backbone interact. energy: -0.055 local terms energy: -87.398200 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -18.093 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -160.663023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.663023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.676367 (E_RNA) where: Base-Base interactions energy: -83.155 where: short stacking energy: -50.155 Base-Backbone interact. energy: -0.383 local terms energy: -77.137937 where: bonds (distance) C4'-P energy: -11.019 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -9.797 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -164.538285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.538285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.636773 (E_RNA) where: Base-Base interactions energy: -84.297 where: short stacking energy: -56.728 Base-Backbone interact. energy: -0.469 local terms energy: -79.870049 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -147.397249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.397249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.397249 (E_RNA) where: Base-Base interactions energy: -69.165 where: short stacking energy: -41.429 Base-Backbone interact. energy: -0.552 local terms energy: -77.679590 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -9.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -152.328565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.328565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.344360 (E_RNA) where: Base-Base interactions energy: -83.912 where: short stacking energy: -47.241 Base-Backbone interact. energy: -0.416 local terms energy: -68.017002 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -11.246 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -7.356 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -131.776135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.776135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.776135 (E_RNA) where: Base-Base interactions energy: -64.381 where: short stacking energy: -36.620 Base-Backbone interact. energy: -0.157 local terms energy: -67.238212 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -6.128 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: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -250.571867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.571867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.576047 (E_RNA) where: Base-Base interactions energy: -139.580 where: short stacking energy: -99.295 Base-Backbone interact. energy: -0.040 local terms energy: -110.955773 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -25.744 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -226.354308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.354308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.453507 (E_RNA) where: Base-Base interactions energy: -127.232 where: short stacking energy: -84.772 Base-Backbone interact. energy: 0.093 local terms energy: -99.314314 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -23.270 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -211.242471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.242471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.382438 (E_RNA) where: Base-Base interactions energy: -122.201 where: short stacking energy: -69.054 Base-Backbone interact. energy: -0.202 local terms energy: -88.979481 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -15.851 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -190.615277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.615277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.648874 (E_RNA) where: Base-Base interactions energy: -107.729 where: short stacking energy: -68.113 Base-Backbone interact. energy: -0.077 local terms energy: -82.843087 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 0.034 (S_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: 424 Temperature: 1.100000 Total energy: -180.503777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.503777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.760040 (E_RNA) where: Base-Base interactions energy: -97.155 where: short stacking energy: -63.254 Base-Backbone interact. energy: -0.194 local terms energy: -83.410463 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -17.136 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -161.606073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.606073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.659890 (E_RNA) where: Base-Base interactions energy: -83.060 where: short stacking energy: -56.042 Base-Backbone interact. energy: -0.450 local terms energy: -78.149456 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -9.151 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -156.173109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.173109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.185309 (E_RNA) where: Base-Base interactions energy: -76.481 where: short stacking energy: -51.833 Base-Backbone interact. energy: -0.409 local terms energy: -79.294570 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -14.153 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. 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: -157.666209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.666209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.719305 (E_RNA) where: Base-Base interactions energy: -80.445 where: short stacking energy: -53.041 Base-Backbone interact. energy: -0.132 local terms energy: -77.142341 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -10.168 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -140.904467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.904467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.904467 (E_RNA) where: Base-Base interactions energy: -69.026 where: short stacking energy: -38.281 Base-Backbone interact. energy: -0.082 local terms energy: -71.796254 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -2.674 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: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -140.298534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.298534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.319246 (E_RNA) where: Base-Base interactions energy: -71.829 where: short stacking energy: -39.491 Base-Backbone interact. energy: -0.137 local terms energy: -68.353764 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -1.895 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -254.171605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.171605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.204853 (E_RNA) where: Base-Base interactions energy: -141.401 where: short stacking energy: -95.081 Base-Backbone interact. energy: -0.000 local terms energy: -112.803802 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -226.125077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.125077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.142065 (E_RNA) where: Base-Base interactions energy: -123.652 where: short stacking energy: -76.118 Base-Backbone interact. energy: -0.213 local terms energy: -102.276611 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -24.618 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -216.451031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.451031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.451031 (E_RNA) where: Base-Base interactions energy: -121.410 where: short stacking energy: -81.540 Base-Backbone interact. energy: -0.094 local terms energy: -94.946677 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -23.661 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: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -196.412563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.412563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.486676 (E_RNA) where: Base-Base interactions energy: -114.013 where: short stacking energy: -73.641 Base-Backbone interact. energy: -0.033 local terms energy: -82.440529 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -17.641 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -190.284101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.284101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.297809 (E_RNA) where: Base-Base interactions energy: -108.077 where: short stacking energy: -56.696 Base-Backbone interact. energy: -0.463 local terms energy: -81.758613 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -14.856 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -181.640944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.640944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.760766 (E_RNA) where: Base-Base interactions energy: -96.693 where: short stacking energy: -56.038 Base-Backbone interact. energy: -0.150 local terms energy: -84.917165 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -12.704 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -160.625867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.625867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.625867 (E_RNA) where: Base-Base interactions energy: -93.622 where: short stacking energy: -48.389 Base-Backbone interact. energy: -0.322 local terms energy: -66.681551 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -8.172 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: 425 Temperature: 1.250000 Total energy: -159.344906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.344906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.344906 (E_RNA) where: Base-Base interactions energy: -83.737 where: short stacking energy: -56.923 Base-Backbone interact. energy: 0.056 local terms energy: -75.663724 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -9.758 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: 425 Temperature: 1.300000 Total energy: -151.061192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.061192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.067416 (E_RNA) where: Base-Base interactions energy: -80.493 where: short stacking energy: -46.946 Base-Backbone interact. energy: 1.836 local terms energy: -72.410376 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -10.836 Dist. restrs. and SS energy: 0.006 (S_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: 425 Temperature: 1.350000 Total energy: -132.523788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.523788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.588702 (E_RNA) where: Base-Base interactions energy: -73.221 where: short stacking energy: -35.331 Base-Backbone interact. energy: -0.448 local terms energy: -58.919618 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -7.392 tors. eta vs tors. theta energy: -2.872 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -261.205551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.205551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.273562 (E_RNA) where: Base-Base interactions energy: -148.464 where: short stacking energy: -103.504 Base-Backbone interact. energy: -0.004 local terms energy: -112.805118 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -30.943 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -218.064157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.064157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.302646 (E_RNA) where: Base-Base interactions energy: -119.094 where: short stacking energy: -79.224 Base-Backbone interact. energy: -0.017 local terms energy: -99.190929 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -22.311 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -211.118380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.118380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.218788 (E_RNA) where: Base-Base interactions energy: -115.684 where: short stacking energy: -82.134 Base-Backbone interact. energy: 0.312 local terms energy: -95.847296 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -20.287 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -186.597485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.597485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.617856 (E_RNA) where: Base-Base interactions energy: -99.755 where: short stacking energy: -57.488 Base-Backbone interact. energy: -0.445 local terms energy: -86.417784 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -14.388 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -182.658860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.658860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.688764 (E_RNA) where: Base-Base interactions energy: -101.727 where: short stacking energy: -62.308 Base-Backbone interact. energy: -0.499 local terms energy: -80.462827 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -12.406 Dist. restrs. and SS energy: 0.030 (S_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: 426 Temperature: 1.150000 Total energy: -181.871153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.871153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.871153 (E_RNA) where: Base-Base interactions energy: -101.095 where: short stacking energy: -58.964 Base-Backbone interact. energy: -0.814 local terms energy: -79.962214 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -13.331 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -154.180236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.180236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.180236 (E_RNA) where: Base-Base interactions energy: -92.239 where: short stacking energy: -58.194 Base-Backbone interact. energy: 0.893 local terms energy: -62.834384 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -4.990 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: 426 Temperature: 1.250000 Total energy: -155.152291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.152291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.369684 (E_RNA) where: Base-Base interactions energy: -86.123 where: short stacking energy: -55.728 Base-Backbone interact. energy: -0.296 local terms energy: -68.951083 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: -7.847 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -143.283109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.283109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.283109 (E_RNA) where: Base-Base interactions energy: -78.221 where: short stacking energy: -32.285 Base-Backbone interact. energy: -0.248 local terms energy: -64.813961 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -11.933 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -0.368 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: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -112.930112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.930112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.448604 (E_RNA) where: Base-Base interactions energy: -42.977 where: short stacking energy: -33.841 Base-Backbone interact. energy: -0.545 local terms energy: -69.926538 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -2.895 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -244.278499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.278499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.278499 (E_RNA) where: Base-Base interactions energy: -143.915 where: short stacking energy: -99.948 Base-Backbone interact. energy: 0.101 local terms energy: -100.463585 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -213.195233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.195233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.195233 (E_RNA) where: Base-Base interactions energy: -120.378 where: short stacking energy: -78.772 Base-Backbone interact. energy: 0.461 local terms energy: -93.278403 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -18.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -215.072100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.072100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.154605 (E_RNA) where: Base-Base interactions energy: -117.579 where: short stacking energy: -76.518 Base-Backbone interact. energy: -0.018 local terms energy: -97.557143 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -195.842207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.842207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.883923 (E_RNA) where: Base-Base interactions energy: -109.087 where: short stacking energy: -61.725 Base-Backbone interact. energy: -0.003 local terms energy: -86.793984 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -16.261 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -171.675158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.675158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.700163 (E_RNA) where: Base-Base interactions energy: -94.956 where: short stacking energy: -59.870 Base-Backbone interact. energy: -0.680 local terms energy: -76.064034 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -6.919 tors. eta vs tors. theta energy: -14.062 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -164.250122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.250122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.250122 (E_RNA) where: Base-Base interactions energy: -89.397 where: short stacking energy: -59.809 Base-Backbone interact. energy: -0.091 local terms energy: -74.762032 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -14.025 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -149.584758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.584758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.627372 (E_RNA) where: Base-Base interactions energy: -83.150 where: short stacking energy: -51.716 Base-Backbone interact. energy: -0.146 local terms energy: -66.331444 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -3.677 tors. eta vs tors. theta energy: -8.704 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -166.000246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.000246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.132527 (E_RNA) where: Base-Base interactions energy: -94.378 where: short stacking energy: -59.920 Base-Backbone interact. energy: -0.111 local terms energy: -71.643730 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -12.963 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -144.856942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.856942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.856942 (E_RNA) where: Base-Base interactions energy: -83.653 where: short stacking energy: -45.070 Base-Backbone interact. energy: 0.707 local terms energy: -61.911056 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -4.369 tors. eta vs tors. theta energy: -10.877 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: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -110.716449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.716449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.929967 (E_RNA) where: Base-Base interactions energy: -51.867 where: short stacking energy: -48.216 Base-Backbone interact. energy: -0.576 local terms energy: -60.487899 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -10.214 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -4.746 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -248.973882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.973882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.973882 (E_RNA) where: Base-Base interactions energy: -144.536 where: short stacking energy: -102.421 Base-Backbone interact. energy: 0.012 local terms energy: -104.449994 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -23.190 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -216.270903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.270903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.320564 (E_RNA) where: Base-Base interactions energy: -115.051 where: short stacking energy: -70.751 Base-Backbone interact. energy: -0.219 local terms energy: -101.049784 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -19.649 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -212.515270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.515270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.515270 (E_RNA) where: Base-Base interactions energy: -119.290 where: short stacking energy: -78.520 Base-Backbone interact. energy: -0.098 local terms energy: -93.126852 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -18.344 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: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -197.219651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.219651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.219651 (E_RNA) where: Base-Base interactions energy: -116.141 where: short stacking energy: -72.606 Base-Backbone interact. energy: -0.016 local terms energy: -81.063028 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -16.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -176.420618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.420618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.446579 (E_RNA) where: Base-Base interactions energy: -88.080 where: short stacking energy: -63.135 Base-Backbone interact. energy: -0.003 local terms energy: -88.363793 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -10.941 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -154.072200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.072200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.123401 (E_RNA) where: Base-Base interactions energy: -75.902 where: short stacking energy: -45.810 Base-Backbone interact. energy: -0.413 local terms energy: -77.808515 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -1.879 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -186.732787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.732787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.886260 (E_RNA) where: Base-Base interactions energy: -108.477 where: short stacking energy: -69.308 Base-Backbone interact. energy: -0.117 local terms energy: -78.292209 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -13.182 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -141.364221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.364221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.408687 (E_RNA) where: Base-Base interactions energy: -73.836 where: short stacking energy: -45.912 Base-Backbone interact. energy: -0.225 local terms energy: -67.348183 where: bonds (distance) C4'-P energy: -11.006 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -4.521 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -142.860305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.860305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.224086 (E_RNA) where: Base-Base interactions energy: -71.466 where: short stacking energy: -44.912 Base-Backbone interact. energy: -0.106 local terms energy: -71.651877 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -4.390 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -114.568414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.568414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.720358 (E_RNA) where: Base-Base interactions energy: -56.799 where: short stacking energy: -50.828 Base-Backbone interact. energy: -0.083 local terms energy: -57.838470 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -8.790 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -7.356 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -232.344184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.344184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.424141 (E_RNA) where: Base-Base interactions energy: -124.459 where: short stacking energy: -84.000 Base-Backbone interact. energy: -0.932 local terms energy: -107.033532 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -24.862 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -225.979226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.979226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.979226 (E_RNA) where: Base-Base interactions energy: -127.818 where: short stacking energy: -84.391 Base-Backbone interact. energy: -0.322 local terms energy: -97.838883 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -24.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -209.348081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.348081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.360162 (E_RNA) where: Base-Base interactions energy: -117.141 where: short stacking energy: -75.311 Base-Backbone interact. energy: -0.436 local terms energy: -91.783177 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. 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: -208.113144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.113144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.113144 (E_RNA) where: Base-Base interactions energy: -108.444 where: short stacking energy: -66.451 Base-Backbone interact. energy: -0.043 local terms energy: -99.625783 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -181.885809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.885809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.405213 (E_RNA) where: Base-Base interactions energy: -93.151 where: short stacking energy: -69.011 Base-Backbone interact. energy: -0.823 local terms energy: -88.432140 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -20.543 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -178.359090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.359090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.364849 (E_RNA) where: Base-Base interactions energy: -92.467 where: short stacking energy: -55.529 Base-Backbone interact. energy: 0.000 local terms energy: -85.898139 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -10.231 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -162.309621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.309621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.309621 (E_RNA) where: Base-Base interactions energy: -78.090 where: short stacking energy: -49.241 Base-Backbone interact. energy: -0.174 local terms energy: -84.045583 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -11.226 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: 429 Temperature: 1.250000 Total energy: -147.411163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.411163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.491489 (E_RNA) where: Base-Base interactions energy: -95.012 where: short stacking energy: -52.521 Base-Backbone interact. energy: -0.146 local terms energy: -52.333613 where: bonds (distance) C4'-P energy: -10.994 bonds (distance) P-C4' energy: -12.156 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -4.418 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -140.171085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.171085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.320860 (E_RNA) where: Base-Base interactions energy: -70.072 where: short stacking energy: -47.183 Base-Backbone interact. energy: -0.237 local terms energy: -70.011126 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -6.564 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -126.707014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.707014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.820346 (E_RNA) where: Base-Base interactions energy: -67.751 where: short stacking energy: -31.866 Base-Backbone interact. energy: -0.481 local terms energy: -58.588588 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: 0.509 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -218.368005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.368005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.389537 (E_RNA) where: Base-Base interactions energy: -126.545 where: short stacking energy: -78.692 Base-Backbone interact. energy: -0.382 local terms energy: -91.462491 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -16.044 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -223.243283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.243283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.243283 (E_RNA) where: Base-Base interactions energy: -123.255 where: short stacking energy: -79.677 Base-Backbone interact. energy: -0.210 local terms energy: -99.778451 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -216.248115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.248115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.248115 (E_RNA) where: Base-Base interactions energy: -123.918 where: short stacking energy: -74.294 Base-Backbone interact. energy: -0.165 local terms energy: -92.165012 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -16.967 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: 430 Temperature: 1.050000 Total energy: -213.299407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.299407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.352490 (E_RNA) where: Base-Base interactions energy: -118.174 where: short stacking energy: -71.045 Base-Backbone interact. energy: -0.159 local terms energy: -95.019593 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -21.313 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -178.831663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.831663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.835310 (E_RNA) where: Base-Base interactions energy: -94.424 where: short stacking energy: -58.008 Base-Backbone interact. energy: -0.167 local terms energy: -84.244580 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -16.016 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -159.318241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.318241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.318241 (E_RNA) where: Base-Base interactions energy: -83.044 where: short stacking energy: -56.449 Base-Backbone interact. energy: -0.139 local terms energy: -76.135177 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -8.394 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: 430 Temperature: 1.200000 Total energy: -166.879421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.879421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.884695 (E_RNA) where: Base-Base interactions energy: -88.076 where: short stacking energy: -58.866 Base-Backbone interact. energy: -0.141 local terms energy: -78.667892 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -11.268 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -145.868530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.868530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.868530 (E_RNA) where: Base-Base interactions energy: -74.359 where: short stacking energy: -40.006 Base-Backbone interact. energy: -0.260 local terms energy: -71.250195 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -139.506704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.506704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.506704 (E_RNA) where: Base-Base interactions energy: -62.442 where: short stacking energy: -34.552 Base-Backbone interact. energy: -0.354 local terms energy: -76.710809 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -6.103 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: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -135.213278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.213278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.306231 (E_RNA) where: Base-Base interactions energy: -65.965 where: short stacking energy: -32.482 Base-Backbone interact. energy: -0.000 local terms energy: -69.340933 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -6.301 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -242.133361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.133361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.133361 (E_RNA) where: Base-Base interactions energy: -135.164 where: short stacking energy: -92.147 Base-Backbone interact. energy: -0.040 local terms energy: -106.929138 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -23.949 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: 431 Temperature: 0.950000 Total energy: -236.010487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.010487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.099305 (E_RNA) where: Base-Base interactions energy: -132.799 where: short stacking energy: -88.293 Base-Backbone interact. energy: -0.094 local terms energy: -103.206869 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -23.572 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -206.460954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.460954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.565551 (E_RNA) where: Base-Base interactions energy: -112.404 where: short stacking energy: -74.139 Base-Backbone interact. energy: -0.038 local terms energy: -94.124220 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -16.408 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -190.110417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.110417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.155034 (E_RNA) where: Base-Base interactions energy: -104.067 where: short stacking energy: -55.315 Base-Backbone interact. energy: -0.530 local terms energy: -85.557538 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -14.741 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -171.995170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.995170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.995170 (E_RNA) where: Base-Base interactions energy: -90.231 where: short stacking energy: -60.495 Base-Backbone interact. energy: -0.434 local terms energy: -81.329524 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -15.210 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: 431 Temperature: 1.150000 Total energy: -167.349422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.349422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.349422 (E_RNA) where: Base-Base interactions energy: -84.402 where: short stacking energy: -52.028 Base-Backbone interact. energy: -0.119 local terms energy: -82.828557 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -8.440 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: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -157.426668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.426668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.070037 (E_RNA) where: Base-Base interactions energy: -89.078 where: short stacking energy: -49.358 Base-Backbone interact. energy: -0.099 local terms energy: -68.893043 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -3.375 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -171.948421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.948421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.955920 (E_RNA) where: Base-Base interactions energy: -85.131 where: short stacking energy: -54.990 Base-Backbone interact. energy: -1.080 local terms energy: -85.744509 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -12.400 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -136.215485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.215485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.215485 (E_RNA) where: Base-Base interactions energy: -76.613 where: short stacking energy: -46.689 Base-Backbone interact. energy: -0.182 local terms energy: -59.420250 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -8.991 flat angles P-C4'-P energy: -5.997 tors. eta vs tors. theta energy: -6.169 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: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -138.725829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.725829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.782704 (E_RNA) where: Base-Base interactions energy: -69.413 where: short stacking energy: -40.870 Base-Backbone interact. energy: -0.255 local terms energy: -69.114254 where: bonds (distance) C4'-P energy: -8.307 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -5.992 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -246.207484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.207484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.207484 (E_RNA) where: Base-Base interactions energy: -137.076 where: short stacking energy: -93.552 Base-Backbone interact. energy: -0.034 local terms energy: -109.097063 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -27.502 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: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -221.382179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.382179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.384383 (E_RNA) where: Base-Base interactions energy: -124.321 where: short stacking energy: -73.745 Base-Backbone interact. energy: -0.575 local terms energy: -96.488561 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -198.690464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.690464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.690464 (E_RNA) where: Base-Base interactions energy: -101.048 where: short stacking energy: -57.309 Base-Backbone interact. energy: -0.040 local terms energy: -97.602593 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -16.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -200.861566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.861566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.861566 (E_RNA) where: Base-Base interactions energy: -111.962 where: short stacking energy: -64.426 Base-Backbone interact. energy: -0.024 local terms energy: -88.874724 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -18.137 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: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -189.974303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.974303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.978893 (E_RNA) where: Base-Base interactions energy: -103.120 where: short stacking energy: -68.435 Base-Backbone interact. energy: -0.793 local terms energy: -86.065377 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -15.280 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -172.344353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.344353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.344353 (E_RNA) where: Base-Base interactions energy: -93.532 where: short stacking energy: -53.319 Base-Backbone interact. energy: -0.143 local terms energy: -78.669347 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -13.723 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: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -176.791425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.791425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.798022 (E_RNA) where: Base-Base interactions energy: -100.975 where: short stacking energy: -59.594 Base-Backbone interact. energy: 2.767 local terms energy: -78.590099 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -7.192 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -163.881120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.881120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.893312 (E_RNA) where: Base-Base interactions energy: -91.416 where: short stacking energy: -52.435 Base-Backbone interact. energy: -0.445 local terms energy: -72.032443 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -11.684 Dist. restrs. and SS energy: 0.012 (S_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: 432 Temperature: 1.300000 Total energy: -143.396665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.396665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.459779 (E_RNA) where: Base-Base interactions energy: -74.866 where: short stacking energy: -48.795 Base-Backbone interact. energy: -0.440 local terms energy: -68.153441 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -3.574 tors. eta vs tors. theta energy: -7.276 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -132.313209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.313209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.313209 (E_RNA) where: Base-Base interactions energy: -65.640 where: short stacking energy: -36.561 Base-Backbone interact. energy: -0.348 local terms energy: -66.324662 where: bonds (distance) C4'-P energy: -12.651 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -227.014103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.014103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.050890 (E_RNA) where: Base-Base interactions energy: -117.647 where: short stacking energy: -93.339 Base-Backbone interact. energy: -0.002 local terms energy: -109.401654 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -202.650458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.650458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.650458 (E_RNA) where: Base-Base interactions energy: -113.089 where: short stacking energy: -65.628 Base-Backbone interact. energy: -0.285 local terms energy: -89.276228 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -17.051 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: 433 Temperature: 1.000000 Total energy: -218.565816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.565816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.605312 (E_RNA) where: Base-Base interactions energy: -129.153 where: short stacking energy: -66.465 Base-Backbone interact. energy: 1.183 local terms energy: -90.635216 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -14.395 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -191.706984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.706984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.706984 (E_RNA) where: Base-Base interactions energy: -106.400 where: short stacking energy: -66.125 Base-Backbone interact. energy: -0.105 local terms energy: -85.202458 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -17.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -177.362628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.362628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.458650 (E_RNA) where: Base-Base interactions energy: -97.108 where: short stacking energy: -59.944 Base-Backbone interact. energy: -0.080 local terms energy: -80.270533 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -13.189 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -174.717914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.717914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.756913 (E_RNA) where: Base-Base interactions energy: -93.246 where: short stacking energy: -54.795 Base-Backbone interact. energy: -0.459 local terms energy: -81.051758 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -12.787 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -172.733707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.733707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.733707 (E_RNA) where: Base-Base interactions energy: -93.688 where: short stacking energy: -54.597 Base-Backbone interact. energy: -0.210 local terms energy: -78.836447 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -13.769 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: 433 Temperature: 1.250000 Total energy: -138.262295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.262295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.262295 (E_RNA) where: Base-Base interactions energy: -63.774 where: short stacking energy: -27.599 Base-Backbone interact. energy: -0.196 local terms energy: -74.292228 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -5.004 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: 433 Temperature: 1.300000 Total energy: -146.915749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.915749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.949711 (E_RNA) where: Base-Base interactions energy: -70.601 where: short stacking energy: -34.264 Base-Backbone interact. energy: -0.161 local terms energy: -76.187568 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -4.967 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -148.198013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.198013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.245146 (E_RNA) where: Base-Base interactions energy: -76.855 where: short stacking energy: -39.615 Base-Backbone interact. energy: -0.213 local terms energy: -71.177730 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -9.912 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -242.125646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.125646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.158553 (E_RNA) where: Base-Base interactions energy: -135.495 where: short stacking energy: -90.005 Base-Backbone interact. energy: -0.108 local terms energy: -106.555745 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -25.090 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -217.303273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.303273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.437606 (E_RNA) where: Base-Base interactions energy: -120.278 where: short stacking energy: -71.678 Base-Backbone interact. energy: -0.023 local terms energy: -97.137137 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -18.447 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -214.778960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.778960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.798035 (E_RNA) where: Base-Base interactions energy: -125.143 where: short stacking energy: -79.222 Base-Backbone interact. energy: -0.160 local terms energy: -89.494751 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -186.187796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.187796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.201542 (E_RNA) where: Base-Base interactions energy: -96.246 where: short stacking energy: -60.093 Base-Backbone interact. energy: 0.885 local terms energy: -90.840349 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -11.182 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -190.037129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.037129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.040578 (E_RNA) where: Base-Base interactions energy: -110.950 where: short stacking energy: -69.769 Base-Backbone interact. energy: 0.091 local terms energy: -79.181240 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: -14.592 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -168.049365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.049365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.236113 (E_RNA) where: Base-Base interactions energy: -97.650 where: short stacking energy: -59.366 Base-Backbone interact. energy: -0.178 local terms energy: -70.407472 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -13.025 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -177.588392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.588392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.616423 (E_RNA) where: Base-Base interactions energy: -91.125 where: short stacking energy: -48.303 Base-Backbone interact. energy: -0.385 local terms energy: -86.106405 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -11.725 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -148.304941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.304941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.763140 (E_RNA) where: Base-Base interactions energy: -73.717 where: short stacking energy: -49.635 Base-Backbone interact. energy: 0.504 local terms energy: -75.550416 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -10.845 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -152.868593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.868593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.868593 (E_RNA) where: Base-Base interactions energy: -78.900 where: short stacking energy: -42.456 Base-Backbone interact. energy: -0.781 local terms energy: -73.187828 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -6.440 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: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -140.068319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.068319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.101827 (E_RNA) where: Base-Base interactions energy: -69.936 where: short stacking energy: -39.503 Base-Backbone interact. energy: -0.093 local terms energy: -70.073236 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -9.372 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -230.512678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.512678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.653935 (E_RNA) where: Base-Base interactions energy: -125.708 where: short stacking energy: -89.599 Base-Backbone interact. energy: -0.053 local terms energy: -104.893148 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -21.397 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -229.176114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.176114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.216715 (E_RNA) where: Base-Base interactions energy: -135.441 where: short stacking energy: -90.757 Base-Backbone interact. energy: -0.017 local terms energy: -93.758730 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -19.778 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -208.178098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.178098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.179682 (E_RNA) where: Base-Base interactions energy: -112.671 where: short stacking energy: -70.741 Base-Backbone interact. energy: -0.101 local terms energy: -95.407044 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -17.034 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -183.541689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.541689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.541689 (E_RNA) where: Base-Base interactions energy: -91.001 where: short stacking energy: -62.424 Base-Backbone interact. energy: -0.173 local terms energy: -92.367748 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -14.624 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: 435 Temperature: 1.100000 Total energy: -215.543582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.543582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.546566 (E_RNA) where: Base-Base interactions energy: -120.361 where: short stacking energy: -70.865 Base-Backbone interact. energy: -0.050 local terms energy: -95.136273 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -179.317410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.317410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.362255 (E_RNA) where: Base-Base interactions energy: -111.682 where: short stacking energy: -68.799 Base-Backbone interact. energy: -0.096 local terms energy: -67.583929 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -12.837 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -148.059065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.059065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.059065 (E_RNA) where: Base-Base interactions energy: -84.386 where: short stacking energy: -52.933 Base-Backbone interact. energy: -0.083 local terms energy: -63.589974 where: bonds (distance) C4'-P energy: -7.438 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -8.843 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: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -153.979143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.979143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.986995 (E_RNA) where: Base-Base interactions energy: -78.578 where: short stacking energy: -47.186 Base-Backbone interact. energy: -0.216 local terms energy: -75.192342 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -8.203 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -140.532858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.532858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.543261 (E_RNA) where: Base-Base interactions energy: -66.228 where: short stacking energy: -38.652 Base-Backbone interact. energy: -0.780 local terms energy: -73.534617 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -0.289 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -152.626922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.626922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.626922 (E_RNA) where: Base-Base interactions energy: -78.104 where: short stacking energy: -37.001 Base-Backbone interact. energy: -0.185 local terms energy: -74.336991 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -4.604 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -237.492866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.492866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.686808 (E_RNA) where: Base-Base interactions energy: -131.836 where: short stacking energy: -95.078 Base-Backbone interact. energy: -0.014 local terms energy: -105.836086 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -25.753 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -215.171341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.171341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.178550 (E_RNA) where: Base-Base interactions energy: -111.946 where: short stacking energy: -68.765 Base-Backbone interact. energy: -0.148 local terms energy: -103.084468 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -18.604 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -213.651002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.651002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.653665 (E_RNA) where: Base-Base interactions energy: -125.802 where: short stacking energy: -78.775 Base-Backbone interact. energy: -0.184 local terms energy: -87.668335 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -17.054 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -196.608417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.608417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.608417 (E_RNA) where: Base-Base interactions energy: -112.034 where: short stacking energy: -74.238 Base-Backbone interact. energy: -0.072 local terms energy: -84.502683 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -17.055 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: 436 Temperature: 1.100000 Total energy: -177.858966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.858966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.931105 (E_RNA) where: Base-Base interactions energy: -82.663 where: short stacking energy: -59.360 Base-Backbone interact. energy: -0.071 local terms energy: -95.196761 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -18.155 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -180.943233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.943233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.094704 (E_RNA) where: Base-Base interactions energy: -103.102 where: short stacking energy: -67.522 Base-Backbone interact. energy: -0.225 local terms energy: -77.767763 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -17.660 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -157.866704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.866704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.901247 (E_RNA) where: Base-Base interactions energy: -89.472 where: short stacking energy: -59.591 Base-Backbone interact. energy: 1.013 local terms energy: -69.441693 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -10.707 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -152.946217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.946217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.993238 (E_RNA) where: Base-Base interactions energy: -82.550 where: short stacking energy: -42.244 Base-Backbone interact. energy: -0.160 local terms energy: -70.283430 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -7.436 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -142.396213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.396213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.404192 (E_RNA) where: Base-Base interactions energy: -76.342 where: short stacking energy: -44.868 Base-Backbone interact. energy: -1.152 local terms energy: -64.910155 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -5.496 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -142.089663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.089663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.132348 (E_RNA) where: Base-Base interactions energy: -78.896 where: short stacking energy: -50.063 Base-Backbone interact. energy: -0.199 local terms energy: -63.036928 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -11.855 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -6.377 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -241.641351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.641351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.641351 (E_RNA) where: Base-Base interactions energy: -134.232 where: short stacking energy: -95.314 Base-Backbone interact. energy: -0.011 local terms energy: -107.398338 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -213.062515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.062515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.172730 (E_RNA) where: Base-Base interactions energy: -115.282 where: short stacking energy: -73.116 Base-Backbone interact. energy: 0.151 local terms energy: -98.041694 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -199.677941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.677941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.757221 (E_RNA) where: Base-Base interactions energy: -113.785 where: short stacking energy: -67.673 Base-Backbone interact. energy: -0.502 local terms energy: -85.470361 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -13.515 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -183.238620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.238620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.269373 (E_RNA) where: Base-Base interactions energy: -98.236 where: short stacking energy: -70.196 Base-Backbone interact. energy: -0.039 local terms energy: -84.994791 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -15.226 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -189.672497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.672497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.713879 (E_RNA) where: Base-Base interactions energy: -98.844 where: short stacking energy: -61.521 Base-Backbone interact. energy: 0.678 local terms energy: -91.547868 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -18.239 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -183.228099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.228099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.281104 (E_RNA) where: Base-Base interactions energy: -107.777 where: short stacking energy: -60.489 Base-Backbone interact. energy: -0.854 local terms energy: -74.650159 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -11.686 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -158.516199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.516199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.516199 (E_RNA) where: Base-Base interactions energy: -83.847 where: short stacking energy: -44.545 Base-Backbone interact. energy: -0.138 local terms energy: -74.531218 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -11.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -148.062945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.062945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.094082 (E_RNA) where: Base-Base interactions energy: -74.876 where: short stacking energy: -39.628 Base-Backbone interact. energy: 0.920 local terms energy: -74.138343 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -5.609 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -141.327952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.327952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.371151 (E_RNA) where: Base-Base interactions energy: -72.040 where: short stacking energy: -38.020 Base-Backbone interact. energy: -0.152 local terms energy: -69.178342 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -0.193 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -154.190443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.190443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.279656 (E_RNA) where: Base-Base interactions energy: -77.509 where: short stacking energy: -43.873 Base-Backbone interact. energy: -0.206 local terms energy: -76.564705 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -2.736 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -227.862158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.862158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.964712 (E_RNA) where: Base-Base interactions energy: -129.141 where: short stacking energy: -86.020 Base-Backbone interact. energy: -0.477 local terms energy: -98.346481 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -249.002881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.002881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.002881 (E_RNA) where: Base-Base interactions energy: -135.826 where: short stacking energy: -94.446 Base-Backbone interact. energy: -0.010 local terms energy: -113.166793 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -29.580 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: 438 Temperature: 1.000000 Total energy: -197.450757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.450757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.450757 (E_RNA) where: Base-Base interactions energy: -105.541 where: short stacking energy: -72.649 Base-Backbone interact. energy: -0.122 local terms energy: -91.787633 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -17.441 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: 438 Temperature: 1.050000 Total energy: -205.209678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.209678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.209678 (E_RNA) where: Base-Base interactions energy: -122.102 where: short stacking energy: -76.298 Base-Backbone interact. energy: -0.111 local terms energy: -82.996220 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -20.979 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: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -187.761716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.761716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.761716 (E_RNA) where: Base-Base interactions energy: -106.269 where: short stacking energy: -50.995 Base-Backbone interact. energy: -0.132 local terms energy: -81.361246 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -11.304 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: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -184.291830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.291830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.291830 (E_RNA) where: Base-Base interactions energy: -96.787 where: short stacking energy: -57.023 Base-Backbone interact. energy: -0.269 local terms energy: -87.235477 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -11.736 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -163.915549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.915549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.915549 (E_RNA) where: Base-Base interactions energy: -89.031 where: short stacking energy: -48.792 Base-Backbone interact. energy: -0.262 local terms energy: -74.623001 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -11.618 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: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -154.061166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.061166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.061166 (E_RNA) where: Base-Base interactions energy: -80.333 where: short stacking energy: -45.181 Base-Backbone interact. energy: -0.297 local terms energy: -73.431465 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -5.021 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: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -148.185440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.185440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.235151 (E_RNA) where: Base-Base interactions energy: -75.473 where: short stacking energy: -48.870 Base-Backbone interact. energy: -0.101 local terms energy: -72.661796 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -13.057 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -137.383894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.383894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.693990 (E_RNA) where: Base-Base interactions energy: -61.151 where: short stacking energy: -31.366 Base-Backbone interact. energy: -1.637 local terms energy: -74.905976 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -4.340 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -233.007850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.007850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.076098 (E_RNA) where: Base-Base interactions energy: -131.490 where: short stacking energy: -83.694 Base-Backbone interact. energy: -0.007 local terms energy: -101.579217 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -22.083 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -227.616658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.616658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.616658 (E_RNA) where: Base-Base interactions energy: -137.816 where: short stacking energy: -83.401 Base-Backbone interact. energy: -0.507 local terms energy: -89.294041 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -22.415 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: 439 Temperature: 1.000000 Total energy: -209.037732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.037732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.039270 (E_RNA) where: Base-Base interactions energy: -119.113 where: short stacking energy: -67.546 Base-Backbone interact. energy: 0.336 local terms energy: -90.262465 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -19.113 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -186.018174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.018174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.177198 (E_RNA) where: Base-Base interactions energy: -92.199 where: short stacking energy: -52.638 Base-Backbone interact. energy: -0.689 local terms energy: -93.288861 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -12.798 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -182.749912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.749912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.803381 (E_RNA) where: Base-Base interactions energy: -102.912 where: short stacking energy: -58.054 Base-Backbone interact. energy: -0.061 local terms energy: -79.830072 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -14.064 Dist. restrs. and SS energy: 0.053 (S_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: 439 Temperature: 1.150000 Total energy: -184.718019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.718019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.769464 (E_RNA) where: Base-Base interactions energy: -96.943 where: short stacking energy: -59.077 Base-Backbone interact. energy: -0.011 local terms energy: -87.815582 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -11.451 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -160.038278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.038278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.055175 (E_RNA) where: Base-Base interactions energy: -88.548 where: short stacking energy: -65.172 Base-Backbone interact. energy: -0.128 local terms energy: -71.379708 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -10.419 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -160.256435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.256435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.264455 (E_RNA) where: Base-Base interactions energy: -80.280 where: short stacking energy: -54.393 Base-Backbone interact. energy: -0.148 local terms energy: -79.836279 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -8.771 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -143.258229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.258229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.258229 (E_RNA) where: Base-Base interactions energy: -74.715 where: short stacking energy: -40.617 Base-Backbone interact. energy: -0.552 local terms energy: -67.991916 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -4.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -155.881721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.881721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.881721 (E_RNA) where: Base-Base interactions energy: -82.646 where: short stacking energy: -46.372 Base-Backbone interact. energy: 0.267 local terms energy: -73.503535 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -12.507 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: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -234.985666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.985666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.001298 (E_RNA) where: Base-Base interactions energy: -133.366 where: short stacking energy: -88.339 Base-Backbone interact. energy: -0.092 local terms energy: -101.543258 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -24.136 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -216.783188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.783188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.816836 (E_RNA) where: Base-Base interactions energy: -120.774 where: short stacking energy: -70.132 Base-Backbone interact. energy: -0.557 local terms energy: -95.486199 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -15.644 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -210.642190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.642190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.665235 (E_RNA) where: Base-Base interactions energy: -126.200 where: short stacking energy: -82.080 Base-Backbone interact. energy: -0.101 local terms energy: -84.363480 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -11.873 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -19.924 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -203.560426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.560426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.597126 (E_RNA) where: Base-Base interactions energy: -106.952 where: short stacking energy: -69.794 Base-Backbone interact. energy: -0.192 local terms energy: -96.453079 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -20.672 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -183.835570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.835570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.894447 (E_RNA) where: Base-Base interactions energy: -99.247 where: short stacking energy: -58.062 Base-Backbone interact. energy: -0.097 local terms energy: -84.551043 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -15.155 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -192.244051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.244051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.244051 (E_RNA) where: Base-Base interactions energy: -111.719 where: short stacking energy: -74.405 Base-Backbone interact. energy: -0.129 local terms energy: -80.395796 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -19.852 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: 440 Temperature: 1.200000 Total energy: -157.400423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.400423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.543141 (E_RNA) where: Base-Base interactions energy: -85.814 where: short stacking energy: -58.565 Base-Backbone interact. energy: -0.141 local terms energy: -71.588214 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -11.516 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -149.894063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.894063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.169378 (E_RNA) where: Base-Base interactions energy: -71.686 where: short stacking energy: -43.958 Base-Backbone interact. energy: 1.283 local terms energy: -79.766309 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -10.644 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -149.227437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.227437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.302527 (E_RNA) where: Base-Base interactions energy: -80.729 where: short stacking energy: -42.000 Base-Backbone interact. energy: -0.558 local terms energy: -68.015241 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -6.235 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -142.336253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.336253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.702574 (E_RNA) where: Base-Base interactions energy: -79.927 where: short stacking energy: -42.747 Base-Backbone interact. energy: 5.738 local terms energy: -68.513057 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -2.576 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -230.588474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.588474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.597522 (E_RNA) where: Base-Base interactions energy: -129.192 where: short stacking energy: -92.534 Base-Backbone interact. energy: -0.004 local terms energy: -101.401752 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -26.254 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -214.058076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.058076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.314911 (E_RNA) where: Base-Base interactions energy: -118.859 where: short stacking energy: -77.478 Base-Backbone interact. energy: -0.010 local terms energy: -95.446000 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -16.928 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -204.147084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.147084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.155326 (E_RNA) where: Base-Base interactions energy: -110.649 where: short stacking energy: -67.216 Base-Backbone interact. energy: -0.193 local terms energy: -93.312472 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -14.492 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -176.685386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.685386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.685386 (E_RNA) where: Base-Base interactions energy: -88.817 where: short stacking energy: -56.681 Base-Backbone interact. energy: -0.133 local terms energy: -87.736027 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -15.623 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: 441 Temperature: 1.100000 Total energy: -197.348299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.348299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.354450 (E_RNA) where: Base-Base interactions energy: -102.791 where: short stacking energy: -58.786 Base-Backbone interact. energy: -0.155 local terms energy: -94.408612 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -186.901192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.901192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.911006 (E_RNA) where: Base-Base interactions energy: -101.927 where: short stacking energy: -56.370 Base-Backbone interact. energy: -0.316 local terms energy: -84.667742 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -16.874 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -151.246046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.246046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.290316 (E_RNA) where: Base-Base interactions energy: -74.293 where: short stacking energy: -42.988 Base-Backbone interact. energy: 0.903 local terms energy: -77.900109 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -7.585 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -154.649702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.649702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.800809 (E_RNA) where: Base-Base interactions energy: -78.029 where: short stacking energy: -41.615 Base-Backbone interact. energy: -0.090 local terms energy: -76.681661 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -9.866 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -148.133331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.133331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.146897 (E_RNA) where: Base-Base interactions energy: -71.325 where: short stacking energy: -40.423 Base-Backbone interact. energy: -0.160 local terms energy: -76.661687 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -8.591 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -138.470859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.470859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.470859 (E_RNA) where: Base-Base interactions energy: -71.287 where: short stacking energy: -43.847 Base-Backbone interact. energy: -0.245 local terms energy: -66.939496 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -12.126 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -5.642 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: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -236.600398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.600398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.719583 (E_RNA) where: Base-Base interactions energy: -131.492 where: short stacking energy: -86.775 Base-Backbone interact. energy: -0.119 local terms energy: -105.108083 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -219.671869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.671869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.908953 (E_RNA) where: Base-Base interactions energy: -126.038 where: short stacking energy: -79.916 Base-Backbone interact. energy: -0.416 local terms energy: -93.455188 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -21.817 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -198.328981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.328981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.328981 (E_RNA) where: Base-Base interactions energy: -103.804 where: short stacking energy: -67.155 Base-Backbone interact. energy: -0.267 local terms energy: -94.257784 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -21.891 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: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -193.505732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.505732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.505795 (E_RNA) where: Base-Base interactions energy: -113.585 where: short stacking energy: -63.134 Base-Backbone interact. energy: -0.250 local terms energy: -79.671270 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -9.512 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: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -182.862603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.862603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.862603 (E_RNA) where: Base-Base interactions energy: -96.089 where: short stacking energy: -59.395 Base-Backbone interact. energy: -0.043 local terms energy: -86.730199 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -13.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -163.219725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.219725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.225239 (E_RNA) where: Base-Base interactions energy: -86.984 where: short stacking energy: -58.834 Base-Backbone interact. energy: -0.233 local terms energy: -76.008608 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -160.046593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.046593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.046593 (E_RNA) where: Base-Base interactions energy: -78.026 where: short stacking energy: -51.818 Base-Backbone interact. energy: -0.613 local terms energy: -81.407795 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -10.540 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -138.654383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.654383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.681602 (E_RNA) where: Base-Base interactions energy: -70.036 where: short stacking energy: -34.998 Base-Backbone interact. energy: -0.124 local terms energy: -68.522066 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -7.029 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -155.679627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.679627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.703251 (E_RNA) where: Base-Base interactions energy: -71.326 where: short stacking energy: -39.148 Base-Backbone interact. energy: -0.184 local terms energy: -84.192933 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -11.102 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -127.793020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.793020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.795563 (E_RNA) where: Base-Base interactions energy: -68.525 where: short stacking energy: -41.378 Base-Backbone interact. energy: -0.293 local terms energy: -58.977499 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -0.413 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -228.485131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.485131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.485131 (E_RNA) where: Base-Base interactions energy: -129.698 where: short stacking energy: -82.702 Base-Backbone interact. energy: -0.165 local terms energy: -98.622752 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -237.230292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.230292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.315571 (E_RNA) where: Base-Base interactions energy: -131.408 where: short stacking energy: -90.717 Base-Backbone interact. energy: -0.008 local terms energy: -105.899373 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -216.516338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.516338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.525743 (E_RNA) where: Base-Base interactions energy: -113.844 where: short stacking energy: -86.018 Base-Backbone interact. energy: -0.001 local terms energy: -102.680909 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -199.205610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.205610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.205610 (E_RNA) where: Base-Base interactions energy: -101.262 where: short stacking energy: -64.939 Base-Backbone interact. energy: -0.013 local terms energy: -97.930509 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -16.026 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: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -196.081296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.081296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.150737 (E_RNA) where: Base-Base interactions energy: -103.590 where: short stacking energy: -58.887 Base-Backbone interact. energy: -0.030 local terms energy: -92.530646 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -16.138 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -168.193156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.193156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.193156 (E_RNA) where: Base-Base interactions energy: -90.660 where: short stacking energy: -60.943 Base-Backbone interact. energy: -0.242 local terms energy: -77.291584 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -11.985 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -7.504 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: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -152.861067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.861067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.861259 (E_RNA) where: Base-Base interactions energy: -85.554 where: short stacking energy: -55.241 Base-Backbone interact. energy: -0.249 local terms energy: -67.058960 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: -12.301 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: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -153.349769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.349769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.388400 (E_RNA) where: Base-Base interactions energy: -72.092 where: short stacking energy: -42.815 Base-Backbone interact. energy: -0.376 local terms energy: -80.920513 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -5.620 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -146.028029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.028029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.028029 (E_RNA) where: Base-Base interactions energy: -70.406 where: short stacking energy: -45.333 Base-Backbone interact. energy: -0.264 local terms energy: -75.357980 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -7.114 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: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -138.954361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.954361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.128665 (E_RNA) where: Base-Base interactions energy: -61.045 where: short stacking energy: -34.068 Base-Backbone interact. energy: -0.520 local terms energy: -77.564257 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -6.167 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -220.732917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.732917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.732917 (E_RNA) where: Base-Base interactions energy: -123.489 where: short stacking energy: -80.472 Base-Backbone interact. energy: 0.416 local terms energy: -97.660114 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -18.994 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: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -231.489278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.489278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.489278 (E_RNA) where: Base-Base interactions energy: -124.463 where: short stacking energy: -80.532 Base-Backbone interact. energy: -0.002 local terms energy: -107.024218 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -25.952 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -206.505281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.505281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.505281 (E_RNA) where: Base-Base interactions energy: -123.106 where: short stacking energy: -83.418 Base-Backbone interact. energy: 0.774 local terms energy: -84.173345 where: bonds (distance) C4'-P energy: -10.542 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -22.613 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: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -211.590811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.590811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.646270 (E_RNA) where: Base-Base interactions energy: -115.892 where: short stacking energy: -75.330 Base-Backbone interact. energy: -0.047 local terms energy: -95.707093 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -23.372 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -174.604934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.604934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.604934 (E_RNA) where: Base-Base interactions energy: -94.322 where: short stacking energy: -45.689 Base-Backbone interact. energy: 0.609 local terms energy: -80.892112 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -8.413 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: 444 Temperature: 1.150000 Total energy: -164.936191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.936191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.973626 (E_RNA) where: Base-Base interactions energy: -84.985 where: short stacking energy: -51.108 Base-Backbone interact. energy: 1.725 local terms energy: -81.713408 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -6.979 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -161.006492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.006492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.006492 (E_RNA) where: Base-Base interactions energy: -79.923 where: short stacking energy: -52.182 Base-Backbone interact. energy: -0.614 local terms energy: -80.469027 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -12.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -151.893487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.893487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.893487 (E_RNA) where: Base-Base interactions energy: -75.898 where: short stacking energy: -39.320 Base-Backbone interact. energy: -0.268 local terms energy: -75.727570 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -9.330 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: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -141.072554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.072554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.186346 (E_RNA) where: Base-Base interactions energy: -75.805 where: short stacking energy: -41.202 Base-Backbone interact. energy: 2.072 local terms energy: -67.452985 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -11.574 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -6.518 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -127.769831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.769831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.778028 (E_RNA) where: Base-Base interactions energy: -57.873 where: short stacking energy: -31.423 Base-Backbone interact. energy: -0.199 local terms energy: -69.706026 where: bonds (distance) C4'-P energy: -11.525 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -2.842 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -235.508678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.508678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.528468 (E_RNA) where: Base-Base interactions energy: -128.844 where: short stacking energy: -90.592 Base-Backbone interact. energy: -0.018 local terms energy: -106.666481 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -18.584 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -228.814131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.814131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.940285 (E_RNA) where: Base-Base interactions energy: -126.875 where: short stacking energy: -84.182 Base-Backbone interact. energy: -0.027 local terms energy: -102.038826 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -25.088 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -209.028044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.028044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.045117 (E_RNA) where: Base-Base interactions energy: -123.980 where: short stacking energy: -79.395 Base-Backbone interact. energy: -0.028 local terms energy: -85.037563 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -18.361 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -201.414690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.414690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.554272 (E_RNA) where: Base-Base interactions energy: -109.667 where: short stacking energy: -64.552 Base-Backbone interact. energy: -0.114 local terms energy: -91.772918 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -13.400 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -192.844837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.844837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.846678 (E_RNA) where: Base-Base interactions energy: -106.711 where: short stacking energy: -70.788 Base-Backbone interact. energy: -0.244 local terms energy: -85.891728 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -14.109 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -170.573874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.573874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.573874 (E_RNA) where: Base-Base interactions energy: -94.513 where: short stacking energy: -50.112 Base-Backbone interact. energy: 0.193 local terms energy: -76.254095 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -7.734 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: 445 Temperature: 1.200000 Total energy: -169.972768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.972768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.023299 (E_RNA) where: Base-Base interactions energy: -94.950 where: short stacking energy: -57.328 Base-Backbone interact. energy: -0.170 local terms energy: -74.903174 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -5.867 tors. eta vs tors. theta energy: -15.139 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -160.989940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.989940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.070221 (E_RNA) where: Base-Base interactions energy: -86.877 where: short stacking energy: -51.496 Base-Backbone interact. energy: 0.266 local terms energy: -74.458726 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -8.869 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -153.032421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.032421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.032421 (E_RNA) where: Base-Base interactions energy: -77.519 where: short stacking energy: -49.731 Base-Backbone interact. energy: -0.173 local terms energy: -75.340370 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -8.699 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: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -143.786420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.786420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.300469 (E_RNA) where: Base-Base interactions energy: -78.998 where: short stacking energy: -39.352 Base-Backbone interact. energy: -0.454 local terms energy: -64.849355 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -3.678 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -241.823551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.823551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.842037 (E_RNA) where: Base-Base interactions energy: -136.802 where: short stacking energy: -99.243 Base-Backbone interact. energy: -0.062 local terms energy: -104.978296 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -236.706900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.706900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.765808 (E_RNA) where: Base-Base interactions energy: -126.693 where: short stacking energy: -86.955 Base-Backbone interact. energy: -0.692 local terms energy: -109.381124 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -211.786354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.786354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.507376 (E_RNA) where: Base-Base interactions energy: -118.032 where: short stacking energy: -77.267 Base-Backbone interact. energy: -0.134 local terms energy: -94.341827 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -21.032 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -205.761637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.761637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.761637 (E_RNA) where: Base-Base interactions energy: -110.336 where: short stacking energy: -64.681 Base-Backbone interact. energy: -0.217 local terms energy: -95.208614 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -18.094 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: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -168.858378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.858378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.872307 (E_RNA) where: Base-Base interactions energy: -95.488 where: short stacking energy: -53.737 Base-Backbone interact. energy: 1.049 local terms energy: -74.433224 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: 0.014 (S_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: 446 Temperature: 1.150000 Total energy: -179.237248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.237248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.248393 (E_RNA) where: Base-Base interactions energy: -101.238 where: short stacking energy: -62.347 Base-Backbone interact. energy: -0.390 local terms energy: -77.619636 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -4.319 tors. eta vs tors. theta energy: -17.378 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -173.477399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.477399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.495277 (E_RNA) where: Base-Base interactions energy: -90.886 where: short stacking energy: -56.887 Base-Backbone interact. energy: -0.097 local terms energy: -82.511719 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -11.257 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -165.110931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.110931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.134033 (E_RNA) where: Base-Base interactions energy: -88.015 where: short stacking energy: -49.813 Base-Backbone interact. energy: -0.029 local terms energy: -77.090227 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -10.572 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -154.133985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.133985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.133985 (E_RNA) where: Base-Base interactions energy: -83.341 where: short stacking energy: -46.336 Base-Backbone interact. energy: -0.315 local terms energy: -70.477654 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -6.988 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: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -146.279210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.279210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.279210 (E_RNA) where: Base-Base interactions energy: -77.891 where: short stacking energy: -47.985 Base-Backbone interact. energy: -0.229 local terms energy: -68.159428 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -10.903 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: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -229.706232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.706232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.718320 (E_RNA) where: Base-Base interactions energy: -120.962 where: short stacking energy: -75.033 Base-Backbone interact. energy: -0.030 local terms energy: -108.726402 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -22.671 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -234.947404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.947404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.121327 (E_RNA) where: Base-Base interactions energy: -133.398 where: short stacking energy: -96.255 Base-Backbone interact. energy: -0.024 local terms energy: -101.698927 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -214.597037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.597037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.597037 (E_RNA) where: Base-Base interactions energy: -119.563 where: short stacking energy: -71.332 Base-Backbone interact. energy: -0.249 local terms energy: -94.785501 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -15.998 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: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -208.188136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.188136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.276933 (E_RNA) where: Base-Base interactions energy: -115.258 where: short stacking energy: -77.388 Base-Backbone interact. energy: 0.012 local terms energy: -93.030783 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -165.755568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.755568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.755568 (E_RNA) where: Base-Base interactions energy: -92.307 where: short stacking energy: -53.922 Base-Backbone interact. energy: -0.407 local terms energy: -73.040653 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -4.608 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: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -185.063348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.063348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.064602 (E_RNA) where: Base-Base interactions energy: -100.063 where: short stacking energy: -53.765 Base-Backbone interact. energy: -0.110 local terms energy: -84.891955 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -11.804 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -166.338445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.338445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.484197 (E_RNA) where: Base-Base interactions energy: -81.544 where: short stacking energy: -56.057 Base-Backbone interact. energy: -0.093 local terms energy: -84.847795 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -15.064 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -151.577334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.577334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.869625 (E_RNA) where: Base-Base interactions energy: -86.034 where: short stacking energy: -53.094 Base-Backbone interact. energy: -0.097 local terms energy: -65.739038 where: bonds (distance) C4'-P energy: -10.332 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -15.848 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -135.091708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.091708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.091708 (E_RNA) where: Base-Base interactions energy: -78.357 where: short stacking energy: -48.708 Base-Backbone interact. energy: 1.992 local terms energy: -58.726121 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -9.255 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -8.049 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: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -143.017398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.017398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.018359 (E_RNA) where: Base-Base interactions energy: -81.561 where: short stacking energy: -40.380 Base-Backbone interact. energy: 1.250 local terms energy: -62.707014 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: -1.673 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -243.109839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.109839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.137132 (E_RNA) where: Base-Base interactions energy: -138.864 where: short stacking energy: -92.922 Base-Backbone interact. energy: -0.247 local terms energy: -104.025526 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -26.881 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -235.921515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.921515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.932877 (E_RNA) where: Base-Base interactions energy: -125.753 where: short stacking energy: -84.124 Base-Backbone interact. energy: -0.024 local terms energy: -110.156248 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -196.124184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.124184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.124184 (E_RNA) where: Base-Base interactions energy: -111.969 where: short stacking energy: -62.966 Base-Backbone interact. energy: 0.877 local terms energy: -85.032125 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -8.612 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -203.194417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.194417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.194417 (E_RNA) where: Base-Base interactions energy: -110.969 where: short stacking energy: -63.774 Base-Backbone interact. energy: -0.005 local terms energy: -92.220251 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -24.088 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: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -199.794178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.794178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.794178 (E_RNA) where: Base-Base interactions energy: -109.800 where: short stacking energy: -67.926 Base-Backbone interact. energy: 0.678 local terms energy: -90.672639 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -26.428 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: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -168.584969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.584969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.972083 (E_RNA) where: Base-Base interactions energy: -87.913 where: short stacking energy: -60.165 Base-Backbone interact. energy: -0.235 local terms energy: -80.824128 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -8.390 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -154.131428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.131428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.363762 (E_RNA) where: Base-Base interactions energy: -73.850 where: short stacking energy: -44.555 Base-Backbone interact. energy: -0.349 local terms energy: -80.164896 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -7.496 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -167.263868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.263868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.263868 (E_RNA) where: Base-Base interactions energy: -93.538 where: short stacking energy: -64.595 Base-Backbone interact. energy: 0.165 local terms energy: -73.891223 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -11.253 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -12.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -135.152974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.152974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.158998 (E_RNA) where: Base-Base interactions energy: -70.287 where: short stacking energy: -41.647 Base-Backbone interact. energy: -0.589 local terms energy: -64.283014 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: 0.404 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -142.812727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.812727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.812727 (E_RNA) where: Base-Base interactions energy: -76.814 where: short stacking energy: -37.714 Base-Backbone interact. energy: -0.188 local terms energy: -65.811118 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -4.754 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: 449 Temperature: 0.900000 Total energy: -230.439934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.439934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.439934 (E_RNA) where: Base-Base interactions energy: -127.562 where: short stacking energy: -84.470 Base-Backbone interact. energy: -0.077 local terms energy: -102.800160 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -26.637 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: 449 Temperature: 0.950000 Total energy: -212.851849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.851849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.857376 (E_RNA) where: Base-Base interactions energy: -113.649 where: short stacking energy: -75.880 Base-Backbone interact. energy: -0.161 local terms energy: -99.046730 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -21.076 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -223.790628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.790628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.790628 (E_RNA) where: Base-Base interactions energy: -122.779 where: short stacking energy: -78.448 Base-Backbone interact. energy: -0.403 local terms energy: -100.608564 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -23.039 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: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -206.636495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.636495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.688668 (E_RNA) where: Base-Base interactions energy: -114.191 where: short stacking energy: -78.337 Base-Backbone interact. energy: -0.119 local terms energy: -92.378215 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -13.341 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -192.781824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.781824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.831055 (E_RNA) where: Base-Base interactions energy: -113.797 where: short stacking energy: -69.227 Base-Backbone interact. energy: -0.049 local terms energy: -78.985873 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -16.573 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -212.372743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.372743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.372743 (E_RNA) where: Base-Base interactions energy: -117.379 where: short stacking energy: -73.875 Base-Backbone interact. energy: -0.193 local terms energy: -94.800247 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -21.018 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: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -152.201702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.201702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.201702 (E_RNA) where: Base-Base interactions energy: -72.773 where: short stacking energy: -45.598 Base-Backbone interact. energy: -0.148 local terms energy: -79.281252 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -6.878 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -150.415924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.415924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.817111 (E_RNA) where: Base-Base interactions energy: -85.804 where: short stacking energy: -58.601 Base-Backbone interact. energy: -0.456 local terms energy: -64.557266 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -10.554 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -10.592 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -126.094134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.094134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.094134 (E_RNA) where: Base-Base interactions energy: -72.620 where: short stacking energy: -48.113 Base-Backbone interact. energy: -0.152 local terms energy: -53.322158 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -11.607 flat angles P-C4'-P energy: -5.258 tors. eta vs tors. theta energy: -3.909 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: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -146.763699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.763699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.824841 (E_RNA) where: Base-Base interactions energy: -74.803 where: short stacking energy: -38.047 Base-Backbone interact. energy: -0.085 local terms energy: -71.937464 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -8.199 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -229.298072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.298072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.366080 (E_RNA) where: Base-Base interactions energy: -114.888 where: short stacking energy: -76.701 Base-Backbone interact. energy: 0.598 local terms energy: -115.076024 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -24.966 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -223.219133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.219133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.219133 (E_RNA) where: Base-Base interactions energy: -130.734 where: short stacking energy: -80.650 Base-Backbone interact. energy: -0.742 local terms energy: -91.742876 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -21.761 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: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -214.646752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.646752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.646752 (E_RNA) where: Base-Base interactions energy: -118.727 where: short stacking energy: -73.413 Base-Backbone interact. energy: 3.011 local terms energy: -98.930071 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -198.136065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.136065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.136065 (E_RNA) where: Base-Base interactions energy: -104.899 where: short stacking energy: -76.459 Base-Backbone interact. energy: 1.138 local terms energy: -94.374466 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -20.202 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: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -188.354153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.354153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.465496 (E_RNA) where: Base-Base interactions energy: -101.154 where: short stacking energy: -63.813 Base-Backbone interact. energy: -0.212 local terms energy: -87.099824 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -14.829 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -178.150989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.150989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.159376 (E_RNA) where: Base-Base interactions energy: -87.384 where: short stacking energy: -59.238 Base-Backbone interact. energy: -0.026 local terms energy: -90.748921 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -14.203 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -147.750882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.750882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.199575 (E_RNA) where: Base-Base interactions energy: -74.390 where: short stacking energy: -45.531 Base-Backbone interact. energy: -0.306 local terms energy: -73.504220 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -3.016 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -161.603831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.603831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.638872 (E_RNA) where: Base-Base interactions energy: -86.230 where: short stacking energy: -46.597 Base-Backbone interact. energy: -0.099 local terms energy: -75.309649 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -10.491 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -150.785579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.785579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.785579 (E_RNA) where: Base-Base interactions energy: -91.218 where: short stacking energy: -54.282 Base-Backbone interact. energy: -0.212 local terms energy: -59.355783 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -3.653 tors. eta vs tors. theta energy: -7.480 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: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -109.595441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.595441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.577060 (E_RNA) where: Base-Base interactions energy: -46.753 where: short stacking energy: -34.736 Base-Backbone interact. energy: -0.090 local terms energy: -64.734483 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -10.256 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -6.585 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -242.926675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.926675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.926675 (E_RNA) where: Base-Base interactions energy: -130.489 where: short stacking energy: -93.877 Base-Backbone interact. energy: -0.001 local terms energy: -112.436479 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -31.565 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: 451 Temperature: 0.950000 Total energy: -228.556339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.556339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.630109 (E_RNA) where: Base-Base interactions energy: -127.524 where: short stacking energy: -84.057 Base-Backbone interact. energy: -0.075 local terms energy: -101.031129 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -193.266929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.266929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.295488 (E_RNA) where: Base-Base interactions energy: -106.614 where: short stacking energy: -58.639 Base-Backbone interact. energy: -0.100 local terms energy: -86.580715 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -13.413 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -201.906789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.906789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.973025 (E_RNA) where: Base-Base interactions energy: -115.038 where: short stacking energy: -73.001 Base-Backbone interact. energy: 2.691 local terms energy: -89.626648 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -197.141774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.141774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.141774 (E_RNA) where: Base-Base interactions energy: -119.455 where: short stacking energy: -74.127 Base-Backbone interact. energy: -0.090 local terms energy: -77.596768 where: bonds (distance) C4'-P energy: -9.283 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -16.979 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: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -163.222116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.222116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.255934 (E_RNA) where: Base-Base interactions energy: -83.326 where: short stacking energy: -51.316 Base-Backbone interact. energy: -0.131 local terms energy: -79.798719 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -10.256 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -152.244704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.244704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.244704 (E_RNA) where: Base-Base interactions energy: -84.937 where: short stacking energy: -59.054 Base-Backbone interact. energy: -0.167 local terms energy: -67.140923 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -11.997 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -13.463 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: 451 Temperature: 1.250000 Total energy: -149.400837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.400837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.401160 (E_RNA) where: Base-Base interactions energy: -82.627 where: short stacking energy: -45.851 Base-Backbone interact. energy: -0.189 local terms energy: -66.584879 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -10.446 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: 451 Temperature: 1.300000 Total energy: -154.187508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.187508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.226232 (E_RNA) where: Base-Base interactions energy: -79.951 where: short stacking energy: -54.978 Base-Backbone interact. energy: -0.181 local terms energy: -74.093946 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -8.506 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -141.451460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.451460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.475665 (E_RNA) where: Base-Base interactions energy: -73.339 where: short stacking energy: -36.829 Base-Backbone interact. energy: -0.142 local terms energy: -67.995162 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -11.187 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -249.054259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.054259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.054259 (E_RNA) where: Base-Base interactions energy: -144.120 where: short stacking energy: -101.139 Base-Backbone interact. energy: -0.103 local terms energy: -104.831906 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -29.241 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: 452 Temperature: 0.950000 Total energy: -242.326353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.326353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.396663 (E_RNA) where: Base-Base interactions energy: -142.319 where: short stacking energy: -95.455 Base-Backbone interact. energy: -0.003 local terms energy: -100.074830 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -27.635 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -209.489941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.489941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.596334 (E_RNA) where: Base-Base interactions energy: -109.261 where: short stacking energy: -70.072 Base-Backbone interact. energy: 1.058 local terms energy: -101.393125 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -15.455 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -199.471196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.471196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.471196 (E_RNA) where: Base-Base interactions energy: -111.263 where: short stacking energy: -67.832 Base-Backbone interact. energy: 0.150 local terms energy: -88.358469 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -19.366 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: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -183.879698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.879698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.908738 (E_RNA) where: Base-Base interactions energy: -103.948 where: short stacking energy: -66.843 Base-Backbone interact. energy: -0.080 local terms energy: -79.881244 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -11.127 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -155.430836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.430836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.628926 (E_RNA) where: Base-Base interactions energy: -87.356 where: short stacking energy: -56.313 Base-Backbone interact. energy: 0.220 local terms energy: -68.492714 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -6.593 tors. eta vs tors. theta energy: -10.720 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -150.899616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.899616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.180137 (E_RNA) where: Base-Base interactions energy: -76.641 where: short stacking energy: -46.697 Base-Backbone interact. energy: -0.289 local terms energy: -74.250462 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -10.019 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -140.188733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.188733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.192587 (E_RNA) where: Base-Base interactions energy: -74.367 where: short stacking energy: -48.090 Base-Backbone interact. energy: 3.604 local terms energy: -69.429319 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -7.501 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -149.751375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.751375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.751375 (E_RNA) where: Base-Base interactions energy: -75.448 where: short stacking energy: -48.128 Base-Backbone interact. energy: -0.391 local terms energy: -73.912029 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -6.681 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: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -133.392139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.392139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.394810 (E_RNA) where: Base-Base interactions energy: -67.763 where: short stacking energy: -34.917 Base-Backbone interact. energy: -0.793 local terms energy: -64.838528 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -2.555 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -257.326770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.326770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.326770 (E_RNA) where: Base-Base interactions energy: -149.314 where: short stacking energy: -105.025 Base-Backbone interact. energy: -0.339 local terms energy: -107.674161 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -198.674805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.674805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.688775 (E_RNA) where: Base-Base interactions energy: -106.558 where: short stacking energy: -74.662 Base-Backbone interact. energy: -0.075 local terms energy: -92.054964 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -18.167 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -210.095522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.095522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.177108 (E_RNA) where: Base-Base interactions energy: -112.850 where: short stacking energy: -68.464 Base-Backbone interact. energy: -0.189 local terms energy: -97.138765 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -15.951 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -194.982564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.982564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.982564 (E_RNA) where: Base-Base interactions energy: -111.770 where: short stacking energy: -69.828 Base-Backbone interact. energy: -0.270 local terms energy: -82.943003 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -14.850 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: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -178.454803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.454803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.502074 (E_RNA) where: Base-Base interactions energy: -103.350 where: short stacking energy: -69.349 Base-Backbone interact. energy: -0.871 local terms energy: -74.280700 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -13.437 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -170.055773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.055773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.055773 (E_RNA) where: Base-Base interactions energy: -84.498 where: short stacking energy: -52.112 Base-Backbone interact. energy: -0.204 local terms energy: -85.354136 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -11.813 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: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -153.977829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.977829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.182406 (E_RNA) where: Base-Base interactions energy: -72.186 where: short stacking energy: -50.138 Base-Backbone interact. energy: -0.163 local terms energy: -81.833099 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -11.115 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -148.259626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.259626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.860718 (E_RNA) where: Base-Base interactions energy: -76.005 where: short stacking energy: -41.952 Base-Backbone interact. energy: -0.210 local terms energy: -72.645626 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -4.680 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -113.844312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.844312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.176656 (E_RNA) where: Base-Base interactions energy: -60.812 where: short stacking energy: -48.063 Base-Backbone interact. energy: -0.225 local terms energy: -54.139882 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -10.064 flat angles C4'-P-C4' energy: -12.781 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -8.076 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -144.902466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.902466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.902466 (E_RNA) where: Base-Base interactions energy: -66.654 where: short stacking energy: -36.719 Base-Backbone interact. energy: -0.100 local terms energy: -78.148731 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -2.967 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: 454 Temperature: 0.900000 Total energy: -261.284066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.284066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.284066 (E_RNA) where: Base-Base interactions energy: -154.577 where: short stacking energy: -107.708 Base-Backbone interact. energy: -0.032 local terms energy: -106.675326 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -26.366 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -195.594832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.594832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.594832 (E_RNA) where: Base-Base interactions energy: -101.830 where: short stacking energy: -73.812 Base-Backbone interact. energy: -0.122 local terms energy: -93.642599 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -16.189 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: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -201.129128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.129128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.165259 (E_RNA) where: Base-Base interactions energy: -108.962 where: short stacking energy: -75.504 Base-Backbone interact. energy: -0.387 local terms energy: -91.816094 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -19.730 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -200.271637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.271637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.298647 (E_RNA) where: Base-Base interactions energy: -108.586 where: short stacking energy: -67.783 Base-Backbone interact. energy: -0.195 local terms energy: -91.517810 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -18.773 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -183.437607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.437607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.552061 (E_RNA) where: Base-Base interactions energy: -106.137 where: short stacking energy: -56.104 Base-Backbone interact. energy: -0.293 local terms energy: -77.122530 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -10.877 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -158.046941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.046941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.237083 (E_RNA) where: Base-Base interactions energy: -81.029 where: short stacking energy: -51.949 Base-Backbone interact. energy: -0.143 local terms energy: -77.065288 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -12.740 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -147.897174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.897174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.897174 (E_RNA) where: Base-Base interactions energy: -82.073 where: short stacking energy: -42.822 Base-Backbone interact. energy: -0.299 local terms energy: -65.526092 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -2.145 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: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -151.077391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.077391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.536356 (E_RNA) where: Base-Base interactions energy: -75.243 where: short stacking energy: -45.803 Base-Backbone interact. energy: -0.138 local terms energy: -76.155431 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -6.511 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -146.595474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.595474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.624357 (E_RNA) where: Base-Base interactions energy: -65.924 where: short stacking energy: -44.812 Base-Backbone interact. energy: 0.431 local terms energy: -81.131358 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -6.508 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -126.850812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.850812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.972868 (E_RNA) where: Base-Base interactions energy: -74.429 where: short stacking energy: -41.138 Base-Backbone interact. energy: -0.582 local terms energy: -51.962053 where: bonds (distance) C4'-P energy: -11.136 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -8.601 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -5.495 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -251.416024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.416024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.549555 (E_RNA) where: Base-Base interactions energy: -138.974 where: short stacking energy: -100.191 Base-Backbone interact. energy: -0.001 local terms energy: -112.574370 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -229.909663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.909663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.909663 (E_RNA) where: Base-Base interactions energy: -124.811 where: short stacking energy: -75.928 Base-Backbone interact. energy: -0.227 local terms energy: -104.871224 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -24.493 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -188.246016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.246016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.246016 (E_RNA) where: Base-Base interactions energy: -108.763 where: short stacking energy: -74.875 Base-Backbone interact. energy: -0.049 local terms energy: -79.434299 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -9.594 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -17.114 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: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -216.434413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.434413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.434413 (E_RNA) where: Base-Base interactions energy: -120.400 where: short stacking energy: -72.713 Base-Backbone interact. energy: -0.032 local terms energy: -96.002185 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -22.823 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: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -187.142503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.142503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.142503 (E_RNA) where: Base-Base interactions energy: -100.160 where: short stacking energy: -57.588 Base-Backbone interact. energy: 2.565 local terms energy: -89.547046 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -13.542 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: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -172.821874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.821874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.978933 (E_RNA) where: Base-Base interactions energy: -91.612 where: short stacking energy: -53.414 Base-Backbone interact. energy: -0.687 local terms energy: -80.679922 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -9.658 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -158.613568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.613568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.613568 (E_RNA) where: Base-Base interactions energy: -80.199 where: short stacking energy: -52.014 Base-Backbone interact. energy: -0.220 local terms energy: -78.194574 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -7.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -153.279303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.279303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.279303 (E_RNA) where: Base-Base interactions energy: -84.510 where: short stacking energy: -59.719 Base-Backbone interact. energy: 2.181 local terms energy: -70.949540 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -0.774 tors. eta vs tors. theta energy: -16.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -153.837537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.837537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.147993 (E_RNA) where: Base-Base interactions energy: -88.247 where: short stacking energy: -47.927 Base-Backbone interact. energy: 0.044 local terms energy: -65.944842 where: bonds (distance) C4'-P energy: -11.513 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -6.314 tors. eta vs tors. theta energy: -12.978 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -152.144250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.144250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.168499 (E_RNA) where: Base-Base interactions energy: -78.189 where: short stacking energy: -43.119 Base-Backbone interact. energy: -0.746 local terms energy: -73.233854 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -3.349 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -250.537386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.537386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.537386 (E_RNA) where: Base-Base interactions energy: -141.669 where: short stacking energy: -99.494 Base-Backbone interact. energy: -0.126 local terms energy: -108.742184 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -28.047 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: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -232.341422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.341422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.359750 (E_RNA) where: Base-Base interactions energy: -131.344 where: short stacking energy: -85.711 Base-Backbone interact. energy: -0.124 local terms energy: -100.891051 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -219.911251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.911251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.972296 (E_RNA) where: Base-Base interactions energy: -122.829 where: short stacking energy: -82.620 Base-Backbone interact. energy: -0.106 local terms energy: -97.037761 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -192.506142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.506142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.506142 (E_RNA) where: Base-Base interactions energy: -101.242 where: short stacking energy: -74.109 Base-Backbone interact. energy: 0.044 local terms energy: -91.308621 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -16.123 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: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -182.044136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.044136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.152857 (E_RNA) where: Base-Base interactions energy: -89.923 where: short stacking energy: -51.711 Base-Backbone interact. energy: -0.068 local terms energy: -92.162498 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -14.171 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -166.752735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.752735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.752735 (E_RNA) where: Base-Base interactions energy: -83.675 where: short stacking energy: -54.239 Base-Backbone interact. energy: 0.185 local terms energy: -83.262914 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -9.027 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: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -153.541445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.541445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.007955 (E_RNA) where: Base-Base interactions energy: -77.047 where: short stacking energy: -53.401 Base-Backbone interact. energy: -0.175 local terms energy: -76.785210 where: bonds (distance) C4'-P energy: -11.156 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -12.418 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -148.226868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.226868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.634847 (E_RNA) where: Base-Base interactions energy: -78.194 where: short stacking energy: -39.508 Base-Backbone interact. energy: -0.137 local terms energy: -70.303781 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -7.117 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -140.330904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.330904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.342577 (E_RNA) where: Base-Base interactions energy: -65.717 where: short stacking energy: -35.450 Base-Backbone interact. energy: -0.466 local terms energy: -74.159588 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -8.854 Dist. restrs. and SS energy: 0.012 (S_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: -148.360731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.360731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.417040 (E_RNA) where: Base-Base interactions energy: -82.746 where: short stacking energy: -54.152 Base-Backbone interact. energy: 0.772 local terms energy: -66.443194 where: bonds (distance) C4'-P energy: -10.957 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -2.299 tors. eta vs tors. theta energy: -13.242 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -249.781674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.781674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.797802 (E_RNA) where: Base-Base interactions energy: -145.655 where: short stacking energy: -98.228 Base-Backbone interact. energy: 0.172 local terms energy: -104.315201 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -227.847492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.847492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.847492 (E_RNA) where: Base-Base interactions energy: -128.999 where: short stacking energy: -87.844 Base-Backbone interact. energy: -0.009 local terms energy: -98.839487 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -23.825 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: 457 Temperature: 1.000000 Total energy: -205.586134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.586134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.586134 (E_RNA) where: Base-Base interactions energy: -125.007 where: short stacking energy: -70.603 Base-Backbone interact. energy: 1.212 local terms energy: -81.790890 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -14.401 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: 457 Temperature: 1.050000 Total energy: -199.277625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.277625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.289773 (E_RNA) where: Base-Base interactions energy: -110.471 where: short stacking energy: -76.256 Base-Backbone interact. energy: -0.011 local terms energy: -88.807966 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -197.716193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.716193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.738445 (E_RNA) where: Base-Base interactions energy: -107.854 where: short stacking energy: -70.317 Base-Backbone interact. energy: -0.199 local terms energy: -89.685253 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -175.436413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.436413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.436413 (E_RNA) where: Base-Base interactions energy: -104.346 where: short stacking energy: -54.568 Base-Backbone interact. energy: -0.059 local terms energy: -71.031344 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -9.312 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: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -146.841648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.841648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.841648 (E_RNA) where: Base-Base interactions energy: -74.112 where: short stacking energy: -45.359 Base-Backbone interact. energy: -0.508 local terms energy: -72.222352 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: 1.096 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: 457 Temperature: 1.250000 Total energy: -161.912193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.912193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.257253 (E_RNA) where: Base-Base interactions energy: -86.534 where: short stacking energy: -53.464 Base-Backbone interact. energy: -0.286 local terms energy: -75.437786 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -13.887 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -153.634466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.634466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.634466 (E_RNA) where: Base-Base interactions energy: -77.520 where: short stacking energy: -38.523 Base-Backbone interact. energy: -0.205 local terms energy: -75.910372 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -6.578 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: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -146.340121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.340121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.368225 (E_RNA) where: Base-Base interactions energy: -84.631 where: short stacking energy: -48.305 Base-Backbone interact. energy: -0.002 local terms energy: -61.734906 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -12.546 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -0.872 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -227.529281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.529281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.529281 (E_RNA) where: Base-Base interactions energy: -119.843 where: short stacking energy: -76.032 Base-Backbone interact. energy: 2.068 local terms energy: -109.754435 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -24.285 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: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -235.352018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.352018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.491681 (E_RNA) where: Base-Base interactions energy: -135.350 where: short stacking energy: -94.538 Base-Backbone interact. energy: -0.090 local terms energy: -100.051230 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -26.959 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -213.028518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.028518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.035081 (E_RNA) where: Base-Base interactions energy: -116.381 where: short stacking energy: -80.312 Base-Backbone interact. energy: -0.141 local terms energy: -96.513355 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -182.628755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.628755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.743081 (E_RNA) where: Base-Base interactions energy: -92.105 where: short stacking energy: -65.453 Base-Backbone interact. energy: 0.624 local terms energy: -91.262041 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -194.265110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.265110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.265110 (E_RNA) where: Base-Base interactions energy: -100.020 where: short stacking energy: -64.418 Base-Backbone interact. energy: -0.697 local terms energy: -93.547692 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -17.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -190.109144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.109144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.125477 (E_RNA) where: Base-Base interactions energy: -97.335 where: short stacking energy: -53.017 Base-Backbone interact. energy: -1.330 local terms energy: -91.460237 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -12.574 Dist. restrs. and SS energy: 0.016 (S_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: 458 Temperature: 1.200000 Total energy: -166.052811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.052811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.463907 (E_RNA) where: Base-Base interactions energy: -79.588 where: short stacking energy: -47.573 Base-Backbone interact. energy: -0.552 local terms energy: -86.324870 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -10.513 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -149.785625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.785625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.839753 (E_RNA) where: Base-Base interactions energy: -72.276 where: short stacking energy: -44.311 Base-Backbone interact. energy: 3.055 local terms energy: -80.619495 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -7.201 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -140.265735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.265735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.332648 (E_RNA) where: Base-Base interactions energy: -75.081 where: short stacking energy: -41.654 Base-Backbone interact. energy: 0.922 local terms energy: -66.173720 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -7.248 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -145.334396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.334396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.334396 (E_RNA) where: Base-Base interactions energy: -79.169 where: short stacking energy: -36.063 Base-Backbone interact. energy: -0.794 local terms energy: -65.370468 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: 0.851 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: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -243.868740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.868740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.868740 (E_RNA) where: Base-Base interactions energy: -135.517 where: short stacking energy: -93.680 Base-Backbone interact. energy: 0.159 local terms energy: -108.511368 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -25.390 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: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -243.784009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.784009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.786320 (E_RNA) where: Base-Base interactions energy: -136.705 where: short stacking energy: -92.359 Base-Backbone interact. energy: 0.012 local terms energy: -107.093569 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -211.442316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.442316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.442316 (E_RNA) where: Base-Base interactions energy: -113.947 where: short stacking energy: -73.177 Base-Backbone interact. energy: -0.018 local terms energy: -97.476679 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -20.270 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: 459 Temperature: 1.050000 Total energy: -202.015296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.015296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.015296 (E_RNA) where: Base-Base interactions energy: -114.985 where: short stacking energy: -70.338 Base-Backbone interact. energy: -1.026 local terms energy: -86.004808 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -16.261 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: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -188.971868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.971868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.994578 (E_RNA) where: Base-Base interactions energy: -97.975 where: short stacking energy: -56.624 Base-Backbone interact. energy: -0.035 local terms energy: -90.985267 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -17.630 Dist. restrs. and SS energy: 0.023 (S_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: 459 Temperature: 1.150000 Total energy: -163.132701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.132701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.800392 (E_RNA) where: Base-Base interactions energy: -83.430 where: short stacking energy: -43.989 Base-Backbone interact. energy: -0.134 local terms energy: -80.236303 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -10.154 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -174.468550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.468550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.484905 (E_RNA) where: Base-Base interactions energy: -89.094 where: short stacking energy: -53.646 Base-Backbone interact. energy: -0.144 local terms energy: -85.246669 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -14.425 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -151.807504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.807504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.882154 (E_RNA) where: Base-Base interactions energy: -73.400 where: short stacking energy: -41.167 Base-Backbone interact. energy: 0.517 local terms energy: -78.999498 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -5.445 tors. eta vs tors. theta energy: -9.945 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -142.790672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.790672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.921485 (E_RNA) where: Base-Base interactions energy: -76.942 where: short stacking energy: -47.320 Base-Backbone interact. energy: -0.158 local terms energy: -65.821205 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -10.844 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -130.897483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.897483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.944791 (E_RNA) where: Base-Base interactions energy: -68.716 where: short stacking energy: -37.468 Base-Backbone interact. energy: -0.084 local terms energy: -62.144637 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -4.877 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -240.643849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.643849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.643849 (E_RNA) where: Base-Base interactions energy: -135.880 where: short stacking energy: -95.539 Base-Backbone interact. energy: 1.873 local terms energy: -106.636253 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -28.329 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: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -222.820833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.820833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.881815 (E_RNA) where: Base-Base interactions energy: -120.812 where: short stacking energy: -77.025 Base-Backbone interact. energy: -0.242 local terms energy: -101.827857 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -23.854 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -207.627874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.627874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.627874 (E_RNA) where: Base-Base interactions energy: -112.337 where: short stacking energy: -73.814 Base-Backbone interact. energy: -0.223 local terms energy: -95.067930 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -19.981 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: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -202.446145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.446145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.446145 (E_RNA) where: Base-Base interactions energy: -115.113 where: short stacking energy: -66.291 Base-Backbone interact. energy: -0.504 local terms energy: -86.829221 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -8.654 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: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -175.783010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.783010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.838027 (E_RNA) where: Base-Base interactions energy: -90.911 where: short stacking energy: -55.718 Base-Backbone interact. energy: -0.464 local terms energy: -84.462691 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -12.219 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -162.763381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.763381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.763381 (E_RNA) where: Base-Base interactions energy: -82.399 where: short stacking energy: -48.867 Base-Backbone interact. energy: 0.976 local terms energy: -81.340391 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -12.261 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: 460 Temperature: 1.200000 Total energy: -161.617241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.617241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.617241 (E_RNA) where: Base-Base interactions energy: -90.952 where: short stacking energy: -52.506 Base-Backbone interact. energy: 0.535 local terms energy: -71.200206 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -10.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -166.667027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.667027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.705805 (E_RNA) where: Base-Base interactions energy: -89.159 where: short stacking energy: -48.513 Base-Backbone interact. energy: -0.497 local terms energy: -77.050004 where: bonds (distance) C4'-P energy: -11.491 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -11.039 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -143.051017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.051017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.062577 (E_RNA) where: Base-Base interactions energy: -73.023 where: short stacking energy: -46.695 Base-Backbone interact. energy: -0.208 local terms energy: -69.830786 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -3.356 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -142.516159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.516159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.551620 (E_RNA) where: Base-Base interactions energy: -71.579 where: short stacking energy: -32.767 Base-Backbone interact. energy: -0.212 local terms energy: -70.760772 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -3.930 tors. eta vs tors. theta energy: 0.051 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -254.183251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.183251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.377929 (E_RNA) where: Base-Base interactions energy: -144.126 where: short stacking energy: -98.530 Base-Backbone interact. energy: -0.188 local terms energy: -110.063425 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -31.936 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -207.141379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.141379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.141379 (E_RNA) where: Base-Base interactions energy: -112.455 where: short stacking energy: -69.658 Base-Backbone interact. energy: -0.190 local terms energy: -94.496686 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -18.652 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: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -208.986135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.986135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.986135 (E_RNA) where: Base-Base interactions energy: -127.518 where: short stacking energy: -85.569 Base-Backbone interact. energy: 1.344 local terms energy: -82.812326 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -20.093 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: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -192.516149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.516149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.527537 (E_RNA) where: Base-Base interactions energy: -108.603 where: short stacking energy: -73.678 Base-Backbone interact. energy: 0.339 local terms energy: -84.263382 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -17.803 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -161.290970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.290970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.290970 (E_RNA) where: Base-Base interactions energy: -75.158 where: short stacking energy: -42.614 Base-Backbone interact. energy: -0.257 local terms energy: -85.875142 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -10.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -187.510205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.510205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.565976 (E_RNA) where: Base-Base interactions energy: -102.881 where: short stacking energy: -65.429 Base-Backbone interact. energy: -0.509 local terms energy: -84.176083 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -14.493 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -156.959880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.959880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.959880 (E_RNA) where: Base-Base interactions energy: -85.101 where: short stacking energy: -46.944 Base-Backbone interact. energy: -0.111 local terms energy: -71.747965 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -4.583 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -148.775819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.775819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.959912 (E_RNA) where: Base-Base interactions energy: -77.375 where: short stacking energy: -50.349 Base-Backbone interact. energy: -0.308 local terms energy: -71.276817 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -4.334 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -138.288586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.288586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.288586 (E_RNA) where: Base-Base interactions energy: -78.776 where: short stacking energy: -48.080 Base-Backbone interact. energy: -0.388 local terms energy: -59.124053 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -6.671 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: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -141.113087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.113087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.141379 (E_RNA) where: Base-Base interactions energy: -75.924 where: short stacking energy: -37.826 Base-Backbone interact. energy: 0.687 local terms energy: -65.904066 where: bonds (distance) C4'-P energy: -9.554 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -6.959 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -255.977890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.977890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.977890 (E_RNA) where: Base-Base interactions energy: -151.680 where: short stacking energy: -104.043 Base-Backbone interact. energy: -0.204 local terms energy: -104.093828 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -203.842241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.842241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.842241 (E_RNA) where: Base-Base interactions energy: -112.429 where: short stacking energy: -68.195 Base-Backbone interact. energy: 1.015 local terms energy: -92.427968 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -14.653 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: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -228.177468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.177468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.305723 (E_RNA) where: Base-Base interactions energy: -137.369 where: short stacking energy: -90.515 Base-Backbone interact. energy: -0.408 local terms energy: -90.528759 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -201.123013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.123013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.154749 (E_RNA) where: Base-Base interactions energy: -108.688 where: short stacking energy: -69.671 Base-Backbone interact. energy: -0.067 local terms energy: -92.399780 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -19.530 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -200.906772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.906772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.906772 (E_RNA) where: Base-Base interactions energy: -112.494 where: short stacking energy: -67.065 Base-Backbone interact. energy: -0.143 local terms energy: -88.269207 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -15.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -163.800549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.800549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.802660 (E_RNA) where: Base-Base interactions energy: -82.103 where: short stacking energy: -40.804 Base-Backbone interact. energy: -0.272 local terms energy: -81.427731 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -6.356 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -167.497765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.497765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.502836 (E_RNA) where: Base-Base interactions energy: -83.321 where: short stacking energy: -52.831 Base-Backbone interact. energy: -0.150 local terms energy: -84.031497 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -9.935 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -151.151735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.151735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.187605 (E_RNA) where: Base-Base interactions energy: -83.055 where: short stacking energy: -43.984 Base-Backbone interact. energy: -0.547 local terms energy: -67.585292 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -1.506 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -149.601801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.601801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.883870 (E_RNA) where: Base-Base interactions energy: -82.211 where: short stacking energy: -37.699 Base-Backbone interact. energy: -0.203 local terms energy: -67.470229 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -7.885 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -141.644395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.644395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.677128 (E_RNA) where: Base-Base interactions energy: -70.010 where: short stacking energy: -44.254 Base-Backbone interact. energy: -0.250 local terms energy: -71.417782 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -8.479 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -254.300319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.300319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.326857 (E_RNA) where: Base-Base interactions energy: -145.567 where: short stacking energy: -101.039 Base-Backbone interact. energy: -0.004 local terms energy: -108.755135 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -29.890 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -221.569675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.569675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.616605 (E_RNA) where: Base-Base interactions energy: -118.604 where: short stacking energy: -84.212 Base-Backbone interact. energy: -0.641 local terms energy: -102.370875 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -20.563 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -212.115457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.115457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.141762 (E_RNA) where: Base-Base interactions energy: -120.421 where: short stacking energy: -81.213 Base-Backbone interact. energy: -0.118 local terms energy: -91.602349 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -18.030 Dist. restrs. and SS energy: 0.026 (S_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: 463 Temperature: 1.050000 Total energy: -205.519702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.519702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.018740 (E_RNA) where: Base-Base interactions energy: -112.290 where: short stacking energy: -71.584 Base-Backbone interact. energy: -0.300 local terms energy: -93.428791 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -16.275 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -196.169905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.169905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.169905 (E_RNA) where: Base-Base interactions energy: -104.569 where: short stacking energy: -64.506 Base-Backbone interact. energy: -0.605 local terms energy: -90.995765 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -14.889 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: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -179.616196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.616196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.660067 (E_RNA) where: Base-Base interactions energy: -106.204 where: short stacking energy: -63.605 Base-Backbone interact. energy: -0.095 local terms energy: -73.361123 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -11.116 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -157.684883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.684883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.684883 (E_RNA) where: Base-Base interactions energy: -78.772 where: short stacking energy: -50.537 Base-Backbone interact. energy: -0.071 local terms energy: -78.841531 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -7.887 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: 463 Temperature: 1.250000 Total energy: -166.535258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.535258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.537281 (E_RNA) where: Base-Base interactions energy: -87.761 where: short stacking energy: -58.259 Base-Backbone interact. energy: -0.003 local terms energy: -78.773028 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -17.406 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -164.728058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.728058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.741099 (E_RNA) where: Base-Base interactions energy: -91.068 where: short stacking energy: -47.050 Base-Backbone interact. energy: -0.233 local terms energy: -73.439811 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -9.706 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -141.082855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.082855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.117118 (E_RNA) where: Base-Base interactions energy: -76.139 where: short stacking energy: -47.915 Base-Backbone interact. energy: -0.190 local terms energy: -64.787892 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -2.549 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -240.826743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.826743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.900688 (E_RNA) where: Base-Base interactions energy: -130.690 where: short stacking energy: -92.046 Base-Backbone interact. energy: -0.295 local terms energy: -109.915474 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -28.118 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -234.979189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.979189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.011067 (E_RNA) where: Base-Base interactions energy: -127.259 where: short stacking energy: -86.199 Base-Backbone interact. energy: -0.099 local terms energy: -107.652742 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -22.418 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -200.309464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.309464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.311147 (E_RNA) where: Base-Base interactions energy: -105.620 where: short stacking energy: -69.713 Base-Backbone interact. energy: -0.079 local terms energy: -94.612017 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -17.859 Dist. restrs. and SS energy: 0.002 (S_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: 464 Temperature: 1.050000 Total energy: -199.077876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.077876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.094812 (E_RNA) where: Base-Base interactions energy: -108.904 where: short stacking energy: -69.414 Base-Backbone interact. energy: -0.016 local terms energy: -90.174743 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -18.199 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -162.980935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.980935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.987536 (E_RNA) where: Base-Base interactions energy: -86.989 where: short stacking energy: -44.742 Base-Backbone interact. energy: -0.265 local terms energy: -75.733242 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -4.823 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -167.572602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.572602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.664312 (E_RNA) where: Base-Base interactions energy: -87.006 where: short stacking energy: -58.097 Base-Backbone interact. energy: -0.066 local terms energy: -80.592053 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -10.860 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -160.963823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.963823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.976094 (E_RNA) where: Base-Base interactions energy: -82.425 where: short stacking energy: -49.748 Base-Backbone interact. energy: -0.429 local terms energy: -78.122246 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -12.144 Dist. restrs. and SS energy: 0.012 (S_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: 464 Temperature: 1.250000 Total energy: -142.927925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.927925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.032643 (E_RNA) where: Base-Base interactions energy: -68.868 where: short stacking energy: -42.185 Base-Backbone interact. energy: -0.445 local terms energy: -73.719353 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -158.020570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.020570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.053057 (E_RNA) where: Base-Base interactions energy: -94.777 where: short stacking energy: -42.364 Base-Backbone interact. energy: 2.187 local terms energy: -65.463673 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -10.495 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -8.102 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -146.829112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.829112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.829112 (E_RNA) where: Base-Base interactions energy: -63.452 where: short stacking energy: -31.556 Base-Backbone interact. energy: -0.114 local terms energy: -83.263169 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -6.484 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: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -245.957231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.957231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.957231 (E_RNA) where: Base-Base interactions energy: -137.414 where: short stacking energy: -93.813 Base-Backbone interact. energy: -0.124 local terms energy: -108.418326 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -26.794 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -206.839701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.839701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.199804 (E_RNA) where: Base-Base interactions energy: -118.926 where: short stacking energy: -74.090 Base-Backbone interact. energy: -0.098 local terms energy: -88.175461 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -196.524396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.524396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.796870 (E_RNA) where: Base-Base interactions energy: -111.366 where: short stacking energy: -58.572 Base-Backbone interact. energy: -0.284 local terms energy: -85.146376 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -16.673 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -197.243955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.243955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.243955 (E_RNA) where: Base-Base interactions energy: -100.057 where: short stacking energy: -64.420 Base-Backbone interact. energy: -0.201 local terms energy: -96.986344 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -18.974 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: 465 Temperature: 1.100000 Total energy: -177.689689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.689689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.696870 (E_RNA) where: Base-Base interactions energy: -96.690 where: short stacking energy: -61.153 Base-Backbone interact. energy: -0.037 local terms energy: -80.969740 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -12.191 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -167.191580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.191580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.191580 (E_RNA) where: Base-Base interactions energy: -85.865 where: short stacking energy: -56.002 Base-Backbone interact. energy: 0.041 local terms energy: -81.367672 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -15.207 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: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -155.283120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.283120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.283120 (E_RNA) where: Base-Base interactions energy: -75.625 where: short stacking energy: -47.447 Base-Backbone interact. energy: 0.302 local terms energy: -79.960256 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -11.549 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: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -181.191808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.191808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.254880 (E_RNA) where: Base-Base interactions energy: -90.677 where: short stacking energy: -49.831 Base-Backbone interact. energy: -0.358 local terms energy: -90.219438 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -135.176022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.176022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.189426 (E_RNA) where: Base-Base interactions energy: -67.521 where: short stacking energy: -40.875 Base-Backbone interact. energy: -0.449 local terms energy: -67.219477 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -6.513 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -128.868049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.868049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.936481 (E_RNA) where: Base-Base interactions energy: -60.999 where: short stacking energy: -39.605 Base-Backbone interact. energy: -0.081 local terms energy: -67.855733 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -8.002 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -239.921102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.921102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.921102 (E_RNA) where: Base-Base interactions energy: -127.604 where: short stacking energy: -85.815 Base-Backbone interact. energy: -0.080 local terms energy: -112.236963 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -27.936 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -208.147639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.147639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.147639 (E_RNA) where: Base-Base interactions energy: -122.653 where: short stacking energy: -65.543 Base-Backbone interact. energy: -1.228 local terms energy: -84.266179 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -16.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -193.222510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.222510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.226707 (E_RNA) where: Base-Base interactions energy: -100.764 where: short stacking energy: -60.189 Base-Backbone interact. energy: -0.090 local terms energy: -92.372841 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -17.766 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -190.020144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.020144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.063227 (E_RNA) where: Base-Base interactions energy: -100.049 where: short stacking energy: -68.778 Base-Backbone interact. energy: 0.061 local terms energy: -90.075586 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -18.847 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -189.737748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.737748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.889216 (E_RNA) where: Base-Base interactions energy: -107.129 where: short stacking energy: -69.593 Base-Backbone interact. energy: 0.144 local terms energy: -82.904794 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -20.867 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -174.275151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.275151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.275151 (E_RNA) where: Base-Base interactions energy: -101.717 where: short stacking energy: -55.531 Base-Backbone interact. energy: -0.624 local terms energy: -71.934042 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -7.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -173.371916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.371916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.409613 (E_RNA) where: Base-Base interactions energy: -90.597 where: short stacking energy: -51.501 Base-Backbone interact. energy: -0.207 local terms energy: -82.604974 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -11.268 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -149.583377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.583377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.611417 (E_RNA) where: Base-Base interactions energy: -80.199 where: short stacking energy: -49.313 Base-Backbone interact. energy: -0.037 local terms energy: -69.375112 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -12.957 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -8.300 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -144.697552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.697552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.697552 (E_RNA) where: Base-Base interactions energy: -65.806 where: short stacking energy: -38.347 Base-Backbone interact. energy: 0.305 local terms energy: -79.196306 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -5.036 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: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -139.254163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.254163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.270822 (E_RNA) where: Base-Base interactions energy: -75.240 where: short stacking energy: -40.212 Base-Backbone interact. energy: -0.487 local terms energy: -63.544067 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -6.827 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -245.734994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.734994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.797174 (E_RNA) where: Base-Base interactions energy: -143.558 where: short stacking energy: -90.545 Base-Backbone interact. energy: -0.005 local terms energy: -102.234169 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -219.463151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.463151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.470142 (E_RNA) where: Base-Base interactions energy: -123.209 where: short stacking energy: -79.620 Base-Backbone interact. energy: -0.034 local terms energy: -96.227737 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 0.007 (S_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: 467 Temperature: 1.000000 Total energy: -202.474076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.474076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.514938 (E_RNA) where: Base-Base interactions energy: -106.095 where: short stacking energy: -67.964 Base-Backbone interact. energy: -0.029 local terms energy: -96.390410 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -18.231 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -207.484165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.484165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.536489 (E_RNA) where: Base-Base interactions energy: -110.711 where: short stacking energy: -69.423 Base-Backbone interact. energy: -0.262 local terms energy: -96.563479 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -15.840 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -183.973940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.973940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.047920 (E_RNA) where: Base-Base interactions energy: -108.419 where: short stacking energy: -66.852 Base-Backbone interact. energy: -0.238 local terms energy: -75.390617 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -172.872178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.872178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.884866 (E_RNA) where: Base-Base interactions energy: -96.201 where: short stacking energy: -54.195 Base-Backbone interact. energy: -0.139 local terms energy: -76.545148 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -10.653 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -188.721728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.721728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.750830 (E_RNA) where: Base-Base interactions energy: -101.441 where: short stacking energy: -61.825 Base-Backbone interact. energy: -0.050 local terms energy: -87.259322 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -11.580 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -157.882236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.882236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.930923 (E_RNA) where: Base-Base interactions energy: -78.427 where: short stacking energy: -39.602 Base-Backbone interact. energy: -0.234 local terms energy: -79.270022 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -6.109 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -141.485231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.485231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.958620 (E_RNA) where: Base-Base interactions energy: -75.316 where: short stacking energy: -45.643 Base-Backbone interact. energy: 1.574 local terms energy: -68.217266 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -8.077 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -168.365645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.365645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.403303 (E_RNA) where: Base-Base interactions energy: -85.984 where: short stacking energy: -52.783 Base-Backbone interact. energy: -0.144 local terms energy: -82.275221 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -19.170 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -226.653748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.653748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.416983 (E_RNA) where: Base-Base interactions energy: -130.474 where: short stacking energy: -87.550 Base-Backbone interact. energy: -0.110 local terms energy: -96.832435 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -23.468 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -239.818311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.818311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.892016 (E_RNA) where: Base-Base interactions energy: -137.367 where: short stacking energy: -92.291 Base-Backbone interact. energy: -0.018 local terms energy: -102.506990 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -20.007 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -203.730883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.730883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.730883 (E_RNA) where: Base-Base interactions energy: -102.083 where: short stacking energy: -59.363 Base-Backbone interact. energy: 0.380 local terms energy: -102.027324 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -17.967 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: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -199.880513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.880513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.884630 (E_RNA) where: Base-Base interactions energy: -112.783 where: short stacking energy: -71.052 Base-Backbone interact. energy: -0.049 local terms energy: -87.052624 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -19.338 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -192.832875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.832875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.873343 (E_RNA) where: Base-Base interactions energy: -102.205 where: short stacking energy: -53.116 Base-Backbone interact. energy: -0.228 local terms energy: -90.439877 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -19.262 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -177.691607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.691607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.003439 (E_RNA) where: Base-Base interactions energy: -101.070 where: short stacking energy: -56.912 Base-Backbone interact. energy: 0.915 local terms energy: -77.849002 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -7.081 tors. eta vs tors. theta energy: -16.601 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -165.048459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.048459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.070629 (E_RNA) where: Base-Base interactions energy: -88.945 where: short stacking energy: -50.165 Base-Backbone interact. energy: 0.376 local terms energy: -76.501635 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -9.211 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -9.746 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -151.493170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.493170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.657343 (E_RNA) where: Base-Base interactions energy: -86.588 where: short stacking energy: -56.527 Base-Backbone interact. energy: -0.148 local terms energy: -64.921776 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -6.769 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -142.460700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.460700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.519286 (E_RNA) where: Base-Base interactions energy: -69.343 where: short stacking energy: -40.700 Base-Backbone interact. energy: -0.031 local terms energy: -73.144766 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -13.717 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -6.545 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -134.292623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.292623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.431654 (E_RNA) where: Base-Base interactions energy: -70.440 where: short stacking energy: -44.997 Base-Backbone interact. energy: 0.347 local terms energy: -64.338267 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -3.142 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -233.450405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.450405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.450405 (E_RNA) where: Base-Base interactions energy: -129.537 where: short stacking energy: -88.767 Base-Backbone interact. energy: -0.695 local terms energy: -103.218906 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -24.436 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: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -241.691599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.691599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.691599 (E_RNA) where: Base-Base interactions energy: -142.234 where: short stacking energy: -95.412 Base-Backbone interact. energy: -0.013 local terms energy: -99.444967 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -23.920 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: 469 Temperature: 1.000000 Total energy: -199.703885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.703885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.703885 (E_RNA) where: Base-Base interactions energy: -114.465 where: short stacking energy: -72.342 Base-Backbone interact. energy: -0.199 local terms energy: -85.039781 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -16.054 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: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -223.189356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.189356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.252193 (E_RNA) where: Base-Base interactions energy: -128.934 where: short stacking energy: -90.656 Base-Backbone interact. energy: -0.038 local terms energy: -94.279286 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -30.698 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -178.616882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.616882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.616882 (E_RNA) where: Base-Base interactions energy: -91.417 where: short stacking energy: -61.515 Base-Backbone interact. energy: -0.157 local terms energy: -87.042639 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -14.301 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: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -184.934424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.934424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.102817 (E_RNA) where: Base-Base interactions energy: -100.243 where: short stacking energy: -59.535 Base-Backbone interact. energy: -0.206 local terms energy: -84.653970 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -14.373 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -161.266060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.266060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.276157 (E_RNA) where: Base-Base interactions energy: -90.809 where: short stacking energy: -45.511 Base-Backbone interact. energy: -0.118 local terms energy: -70.349387 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -161.158070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.158070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.162386 (E_RNA) where: Base-Base interactions energy: -84.734 where: short stacking energy: -45.012 Base-Backbone interact. energy: -0.279 local terms energy: -76.148725 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -10.551 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -139.257467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.257467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.344741 (E_RNA) where: Base-Base interactions energy: -65.696 where: short stacking energy: -39.301 Base-Backbone interact. energy: -0.276 local terms energy: -73.372336 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -10.815 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -4.935 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -133.819068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.819068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.819068 (E_RNA) where: Base-Base interactions energy: -73.619 where: short stacking energy: -36.763 Base-Backbone interact. energy: -0.075 local terms energy: -60.125296 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: 0.372 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: 470 Temperature: 0.900000 Total energy: -233.725673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.725673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.725673 (E_RNA) where: Base-Base interactions energy: -130.421 where: short stacking energy: -75.367 Base-Backbone interact. energy: -1.150 local terms energy: -102.154559 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -22.116 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: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -222.967954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.967954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.967954 (E_RNA) where: Base-Base interactions energy: -121.742 where: short stacking energy: -75.720 Base-Backbone interact. energy: -0.036 local terms energy: -101.189650 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -208.581665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.581665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.593052 (E_RNA) where: Base-Base interactions energy: -119.897 where: short stacking energy: -75.278 Base-Backbone interact. energy: -0.949 local terms energy: -87.747368 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -14.045 Dist. restrs. and SS energy: 0.011 (S_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: 470 Temperature: 1.050000 Total energy: -189.753035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.753035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.804198 (E_RNA) where: Base-Base interactions energy: -108.779 where: short stacking energy: -74.386 Base-Backbone interact. energy: -0.002 local terms energy: -81.023211 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -17.346 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -178.747058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.747058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.747058 (E_RNA) where: Base-Base interactions energy: -102.565 where: short stacking energy: -62.913 Base-Backbone interact. energy: -0.180 local terms energy: -76.002170 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -12.859 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: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -194.221560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.221560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.221560 (E_RNA) where: Base-Base interactions energy: -105.601 where: short stacking energy: -63.885 Base-Backbone interact. energy: -0.009 local terms energy: -88.611125 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -18.305 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: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -166.122551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.122551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.122551 (E_RNA) where: Base-Base interactions energy: -85.899 where: short stacking energy: -56.393 Base-Backbone interact. energy: -0.180 local terms energy: -80.043450 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -8.812 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: 470 Temperature: 1.250000 Total energy: -169.428257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.428257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.486505 (E_RNA) where: Base-Base interactions energy: -90.033 where: short stacking energy: -51.670 Base-Backbone interact. energy: -0.214 local terms energy: -79.239636 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -12.113 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -138.194499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.194499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.194499 (E_RNA) where: Base-Base interactions energy: -77.686 where: short stacking energy: -45.028 Base-Backbone interact. energy: 0.428 local terms energy: -60.936148 where: bonds (distance) C4'-P energy: -12.241 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -1.502 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: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -151.647420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.647420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.647420 (E_RNA) where: Base-Base interactions energy: -85.722 where: short stacking energy: -46.281 Base-Backbone interact. energy: 1.719 local terms energy: -67.645062 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -5.483 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: 471 Temperature: 0.900000 Total energy: -243.461390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.461390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.461390 (E_RNA) where: Base-Base interactions energy: -138.255 where: short stacking energy: -87.268 Base-Backbone interact. energy: -0.004 local terms energy: -105.202079 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -26.483 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: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -219.980904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.980904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.017982 (E_RNA) where: Base-Base interactions energy: -117.023 where: short stacking energy: -76.052 Base-Backbone interact. energy: -0.039 local terms energy: -102.956965 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -205.234973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.234973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.457043 (E_RNA) where: Base-Base interactions energy: -115.535 where: short stacking energy: -72.046 Base-Backbone interact. energy: -0.672 local terms energy: -89.249572 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -15.299 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -193.824705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.824705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.824705 (E_RNA) where: Base-Base interactions energy: -98.818 where: short stacking energy: -57.506 Base-Backbone interact. energy: -0.306 local terms energy: -94.700868 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -14.917 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -202.230707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.230707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.432021 (E_RNA) where: Base-Base interactions energy: -114.441 where: short stacking energy: -69.474 Base-Backbone interact. energy: -0.105 local terms energy: -87.886092 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -172.569540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.569540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.729676 (E_RNA) where: Base-Base interactions energy: -90.536 where: short stacking energy: -60.923 Base-Backbone interact. energy: 0.568 local terms energy: -82.761474 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -156.369644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.369644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.743487 (E_RNA) where: Base-Base interactions energy: -73.448 where: short stacking energy: -43.728 Base-Backbone interact. energy: -0.616 local terms energy: -82.678678 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -9.912 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -160.985895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.985895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.989585 (E_RNA) where: Base-Base interactions energy: -89.212 where: short stacking energy: -50.722 Base-Backbone interact. energy: 0.088 local terms energy: -71.865820 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -0.861 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -156.950711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.950711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.016481 (E_RNA) where: Base-Base interactions energy: -80.762 where: short stacking energy: -48.164 Base-Backbone interact. energy: -0.225 local terms energy: -76.029597 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -6.424 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -135.627930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.627930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.813817 (E_RNA) where: Base-Base interactions energy: -65.199 where: short stacking energy: -41.861 Base-Backbone interact. energy: -0.522 local terms energy: -70.092767 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -6.815 tors. eta vs tors. theta energy: -6.718 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -237.521099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.521099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.614214 (E_RNA) where: Base-Base interactions energy: -125.445 where: short stacking energy: -76.511 Base-Backbone interact. energy: 0.120 local terms energy: -112.289164 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -22.385 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -253.010590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.010590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.010590 (E_RNA) where: Base-Base interactions energy: -144.083 where: short stacking energy: -89.837 Base-Backbone interact. energy: -0.011 local terms energy: -108.917196 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -25.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -233.371710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.371710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.525309 (E_RNA) where: Base-Base interactions energy: -133.523 where: short stacking energy: -89.975 Base-Backbone interact. energy: -0.180 local terms energy: -99.821886 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -27.223 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -180.181756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.181756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.181756 (E_RNA) where: Base-Base interactions energy: -100.036 where: short stacking energy: -52.585 Base-Backbone interact. energy: -0.402 local terms energy: -79.743430 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -9.543 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: 472 Temperature: 1.100000 Total energy: -174.864367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.864367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.999597 (E_RNA) where: Base-Base interactions energy: -88.638 where: short stacking energy: -51.165 Base-Backbone interact. energy: -0.096 local terms energy: -86.265005 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -11.899 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -182.552796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.552796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.574179 (E_RNA) where: Base-Base interactions energy: -95.983 where: short stacking energy: -54.960 Base-Backbone interact. energy: -0.220 local terms energy: -86.371277 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -15.896 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -164.257941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.257941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.356728 (E_RNA) where: Base-Base interactions energy: -90.444 where: short stacking energy: -60.209 Base-Backbone interact. energy: -0.437 local terms energy: -73.476357 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -7.723 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -164.846160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.846160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.879572 (E_RNA) where: Base-Base interactions energy: -81.728 where: short stacking energy: -52.112 Base-Backbone interact. energy: -0.138 local terms energy: -83.013167 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -11.685 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -140.281576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.281576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.324936 (E_RNA) where: Base-Base interactions energy: -74.161 where: short stacking energy: -47.607 Base-Backbone interact. energy: -0.079 local terms energy: -66.084712 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -6.141 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -133.341008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.341008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.459880 (E_RNA) where: Base-Base interactions energy: -59.206 where: short stacking energy: -38.258 Base-Backbone interact. energy: -0.424 local terms energy: -73.829852 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -3.685 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -234.898616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.898616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.898616 (E_RNA) where: Base-Base interactions energy: -128.638 where: short stacking energy: -85.172 Base-Backbone interact. energy: -0.018 local terms energy: -106.241949 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -24.741 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -219.450876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.450876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.450876 (E_RNA) where: Base-Base interactions energy: -129.563 where: short stacking energy: -75.268 Base-Backbone interact. energy: -0.314 local terms energy: -89.573928 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -18.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -221.032866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.032866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.056013 (E_RNA) where: Base-Base interactions energy: -127.363 where: short stacking energy: -79.037 Base-Backbone interact. energy: -0.394 local terms energy: -93.298636 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -19.816 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -193.787277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.787277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.787277 (E_RNA) where: Base-Base interactions energy: -108.541 where: short stacking energy: -65.302 Base-Backbone interact. energy: -0.152 local terms energy: -85.094953 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -14.139 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -177.095069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.095069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.162822 (E_RNA) where: Base-Base interactions energy: -91.432 where: short stacking energy: -62.700 Base-Backbone interact. energy: 0.782 local terms energy: -86.513100 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -11.243 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -175.177428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.177428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.196122 (E_RNA) where: Base-Base interactions energy: -99.937 where: short stacking energy: -57.282 Base-Backbone interact. energy: -0.898 local terms energy: -74.361196 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -11.730 Dist. restrs. and SS energy: 0.019 (S_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: 473 Temperature: 1.200000 Total energy: -153.657561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.657561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.093099 (E_RNA) where: Base-Base interactions energy: -73.525 where: short stacking energy: -42.789 Base-Backbone interact. energy: -1.044 local terms energy: -79.523742 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -6.906 tors. eta vs tors. theta energy: -4.455 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -152.946804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.946804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.961500 (E_RNA) where: Base-Base interactions energy: -79.525 where: short stacking energy: -50.044 Base-Backbone interact. energy: 0.984 local terms energy: -74.420856 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -12.186 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -143.344493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.344493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.360969 (E_RNA) where: Base-Base interactions energy: -74.844 where: short stacking energy: -44.764 Base-Backbone interact. energy: -0.338 local terms energy: -68.179167 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -5.815 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -150.461822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.461822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.461822 (E_RNA) where: Base-Base interactions energy: -95.732 where: short stacking energy: -62.705 Base-Backbone interact. energy: -0.111 local terms energy: -54.618808 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -5.485 tors. eta vs tors. theta energy: -9.817 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: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -241.708469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.708469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.724066 (E_RNA) where: Base-Base interactions energy: -141.787 where: short stacking energy: -98.123 Base-Backbone interact. energy: -0.004 local terms energy: -99.932771 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -221.848816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.848816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.100193 (E_RNA) where: Base-Base interactions energy: -123.581 where: short stacking energy: -85.733 Base-Backbone interact. energy: 0.117 local terms energy: -98.635714 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -219.506306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.506306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.506306 (E_RNA) where: Base-Base interactions energy: -128.214 where: short stacking energy: -75.964 Base-Backbone interact. energy: -0.009 local terms energy: -91.282583 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -17.854 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: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -200.457887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.457887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.463968 (E_RNA) where: Base-Base interactions energy: -112.418 where: short stacking energy: -77.711 Base-Backbone interact. energy: -0.709 local terms energy: -87.336692 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -16.108 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -189.900858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.900858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.900858 (E_RNA) where: Base-Base interactions energy: -101.393 where: short stacking energy: -64.706 Base-Backbone interact. energy: -0.122 local terms energy: -88.385919 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -12.930 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: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -169.218952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.218952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.373878 (E_RNA) where: Base-Base interactions energy: -84.887 where: short stacking energy: -62.734 Base-Backbone interact. energy: -0.321 local terms energy: -84.165202 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -13.244 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -163.036818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.036818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.037347 (E_RNA) where: Base-Base interactions energy: -86.702 where: short stacking energy: -48.934 Base-Backbone interact. energy: -0.496 local terms energy: -75.838944 where: bonds (distance) C4'-P energy: -8.212 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -11.133 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -145.506644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.506644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.508027 (E_RNA) where: Base-Base interactions energy: -77.600 where: short stacking energy: -48.157 Base-Backbone interact. energy: 3.319 local terms energy: -71.226087 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -13.534 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -7.919 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -131.787331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.787331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.807250 (E_RNA) where: Base-Base interactions energy: -77.580 where: short stacking energy: -42.974 Base-Backbone interact. energy: -0.388 local terms energy: -53.839657 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -3.898 tors. eta vs tors. theta energy: -3.379 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -130.823064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.823064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.823064 (E_RNA) where: Base-Base interactions energy: -62.944 where: short stacking energy: -33.252 Base-Backbone interact. energy: -0.300 local terms energy: -67.579036 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -0.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -231.803483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.803483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.040013 (E_RNA) where: Base-Base interactions energy: -127.499 where: short stacking energy: -79.104 Base-Backbone interact. energy: -0.554 local terms energy: -103.987434 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -23.469 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -218.098964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.098964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.115778 (E_RNA) where: Base-Base interactions energy: -128.309 where: short stacking energy: -82.147 Base-Backbone interact. energy: 0.930 local terms energy: -90.736421 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -18.005 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -210.657535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.657535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.718828 (E_RNA) where: Base-Base interactions energy: -122.217 where: short stacking energy: -76.698 Base-Backbone interact. energy: -0.158 local terms energy: -88.344623 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -17.455 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -197.615001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.615001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.615001 (E_RNA) where: Base-Base interactions energy: -109.602 where: short stacking energy: -67.709 Base-Backbone interact. energy: 1.053 local terms energy: -89.066465 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -18.774 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -197.740199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.740199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.783065 (E_RNA) where: Base-Base interactions energy: -108.563 where: short stacking energy: -61.659 Base-Backbone interact. energy: -0.085 local terms energy: -89.134873 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -17.648 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -179.938047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.938047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.942197 (E_RNA) where: Base-Base interactions energy: -96.898 where: short stacking energy: -60.471 Base-Backbone interact. energy: 0.266 local terms energy: -83.310417 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -14.530 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -154.555504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.555504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.566323 (E_RNA) where: Base-Base interactions energy: -85.122 where: short stacking energy: -55.679 Base-Backbone interact. energy: -0.160 local terms energy: -69.284059 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -10.284 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -151.377704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.377704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.377704 (E_RNA) where: Base-Base interactions energy: -75.887 where: short stacking energy: -52.652 Base-Backbone interact. energy: -0.473 local terms energy: -75.017522 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -16.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -132.331809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.331809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.331809 (E_RNA) where: Base-Base interactions energy: -58.658 where: short stacking energy: -36.410 Base-Backbone interact. energy: -0.349 local terms energy: -73.324209 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -1.145 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: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -142.793728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.793728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.793728 (E_RNA) where: Base-Base interactions energy: -64.565 where: short stacking energy: -34.109 Base-Backbone interact. energy: -0.655 local terms energy: -77.574543 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -8.348 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: 476 Temperature: 0.900000 Total energy: -242.833592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.833592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.833592 (E_RNA) where: Base-Base interactions energy: -137.198 where: short stacking energy: -94.766 Base-Backbone interact. energy: 0.230 local terms energy: -105.864721 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -27.695 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: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -225.128409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.128409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.205416 (E_RNA) where: Base-Base interactions energy: -120.177 where: short stacking energy: -80.475 Base-Backbone interact. energy: -0.173 local terms energy: -104.855601 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -215.921631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.921631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.921631 (E_RNA) where: Base-Base interactions energy: -121.660 where: short stacking energy: -82.184 Base-Backbone interact. energy: -0.174 local terms energy: -94.087203 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -23.124 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -202.793485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.793485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.046302 (E_RNA) where: Base-Base interactions energy: -112.373 where: short stacking energy: -68.755 Base-Backbone interact. energy: -0.209 local terms energy: -90.465234 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -19.042 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -189.807104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.807104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.807104 (E_RNA) where: Base-Base interactions energy: -105.162 where: short stacking energy: -64.008 Base-Backbone interact. energy: -0.210 local terms energy: -84.435832 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -11.956 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: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -171.291911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.291911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.366764 (E_RNA) where: Base-Base interactions energy: -84.358 where: short stacking energy: -56.947 Base-Backbone interact. energy: -0.916 local terms energy: -86.092382 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -10.471 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -155.561652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.561652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.565031 (E_RNA) where: Base-Base interactions energy: -86.336 where: short stacking energy: -53.355 Base-Backbone interact. energy: -0.233 local terms energy: -68.996001 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -10.870 Dist. restrs. and SS energy: 0.003 (S_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: 476 Temperature: 1.250000 Total energy: -158.985685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.985685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.158921 (E_RNA) where: Base-Base interactions energy: -76.607 where: short stacking energy: -45.301 Base-Backbone interact. energy: -0.127 local terms energy: -82.425625 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -10.563 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -147.549799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.549799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.589994 (E_RNA) where: Base-Base interactions energy: -75.464 where: short stacking energy: -50.435 Base-Backbone interact. energy: -0.296 local terms energy: -71.830386 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -7.253 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -146.619099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.619099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.655997 (E_RNA) where: Base-Base interactions energy: -85.295 where: short stacking energy: -55.787 Base-Backbone interact. energy: -0.163 local terms energy: -61.197729 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -7.730 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -236.641730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.641730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.943837 (E_RNA) where: Base-Base interactions energy: -133.393 where: short stacking energy: -80.830 Base-Backbone interact. energy: -0.390 local terms energy: -103.160467 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -22.953 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -236.438857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.438857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.560734 (E_RNA) where: Base-Base interactions energy: -127.927 where: short stacking energy: -87.355 Base-Backbone interact. energy: -0.321 local terms energy: -108.312573 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -25.185 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -200.188929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.188929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.188929 (E_RNA) where: Base-Base interactions energy: -104.800 where: short stacking energy: -62.439 Base-Backbone interact. energy: 0.533 local terms energy: -95.921749 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -18.153 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: 477 Temperature: 1.050000 Total energy: -183.913743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.913743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.942498 (E_RNA) where: Base-Base interactions energy: -100.832 where: short stacking energy: -65.155 Base-Backbone interact. energy: -0.329 local terms energy: -82.780718 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -16.066 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -196.938700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.938700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.970060 (E_RNA) where: Base-Base interactions energy: -120.154 where: short stacking energy: -73.775 Base-Backbone interact. energy: 0.580 local terms energy: -77.396057 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -14.868 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -191.928857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.928857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.928857 (E_RNA) where: Base-Base interactions energy: -115.403 where: short stacking energy: -69.915 Base-Backbone interact. energy: 1.019 local terms energy: -77.545591 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -16.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -169.280466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.280466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.280466 (E_RNA) where: Base-Base interactions energy: -97.718 where: short stacking energy: -57.665 Base-Backbone interact. energy: 1.256 local terms energy: -72.818243 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -13.411 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: 477 Temperature: 1.250000 Total energy: -144.226888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.226888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.271881 (E_RNA) where: Base-Base interactions energy: -73.641 where: short stacking energy: -45.483 Base-Backbone interact. energy: 0.606 local terms energy: -71.237020 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -7.218 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -4.864 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -143.431422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.431422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.431422 (E_RNA) where: Base-Base interactions energy: -81.057 where: short stacking energy: -43.573 Base-Backbone interact. energy: -0.524 local terms energy: -61.850031 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -6.923 tors. eta vs tors. theta energy: -5.330 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: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -139.545445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.545445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.621697 (E_RNA) where: Base-Base interactions energy: -75.905 where: short stacking energy: -36.872 Base-Backbone interact. energy: -0.117 local terms energy: -63.599528 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -0.465 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -239.139839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.139839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.139839 (E_RNA) where: Base-Base interactions energy: -142.335 where: short stacking energy: -96.276 Base-Backbone interact. energy: -0.026 local terms energy: -96.779251 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -212.135714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.135714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.135714 (E_RNA) where: Base-Base interactions energy: -110.337 where: short stacking energy: -69.217 Base-Backbone interact. energy: -0.068 local terms energy: -101.730025 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -200.021416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.021416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.033573 (E_RNA) where: Base-Base interactions energy: -103.414 where: short stacking energy: -76.273 Base-Backbone interact. energy: 0.235 local terms energy: -96.854349 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -18.847 Dist. restrs. and SS energy: 0.012 (S_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: 478 Temperature: 1.050000 Total energy: -196.977220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.977220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.030467 (E_RNA) where: Base-Base interactions energy: -110.951 where: short stacking energy: -65.622 Base-Backbone interact. energy: -0.467 local terms energy: -85.612406 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -9.245 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -195.595588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.595588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.604639 (E_RNA) where: Base-Base interactions energy: -103.565 where: short stacking energy: -65.632 Base-Backbone interact. energy: -0.125 local terms energy: -91.914787 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -15.304 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -172.748292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.748292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.748292 (E_RNA) where: Base-Base interactions energy: -97.947 where: short stacking energy: -57.521 Base-Backbone interact. energy: -0.008 local terms energy: -74.793104 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -11.408 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -147.045565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.045565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.079842 (E_RNA) where: Base-Base interactions energy: -72.969 where: short stacking energy: -41.606 Base-Backbone interact. energy: -0.883 local terms energy: -73.228181 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: 0.267 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -155.519152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.519152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.666048 (E_RNA) where: Base-Base interactions energy: -82.154 where: short stacking energy: -48.549 Base-Backbone interact. energy: 0.972 local terms energy: -74.483943 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -6.457 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -150.269781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.269781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.269781 (E_RNA) where: Base-Base interactions energy: -76.037 where: short stacking energy: -42.255 Base-Backbone interact. energy: 0.320 local terms energy: -74.552330 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -10.818 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: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -146.676357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.676357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.740926 (E_RNA) where: Base-Base interactions energy: -79.129 where: short stacking energy: -42.604 Base-Backbone interact. energy: 0.941 local terms energy: -68.552793 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -5.323 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -235.776760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.776760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.777235 (E_RNA) where: Base-Base interactions energy: -139.263 where: short stacking energy: -89.365 Base-Backbone interact. energy: -0.023 local terms energy: -96.492007 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -23.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -210.265192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.265192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.315097 (E_RNA) where: Base-Base interactions energy: -114.099 where: short stacking energy: -74.130 Base-Backbone interact. energy: -0.093 local terms energy: -96.123395 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -189.930201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.930201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.930201 (E_RNA) where: Base-Base interactions energy: -99.576 where: short stacking energy: -62.852 Base-Backbone interact. energy: 0.242 local terms energy: -90.596095 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -16.466 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: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -202.867351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.867351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.895448 (E_RNA) where: Base-Base interactions energy: -114.428 where: short stacking energy: -76.540 Base-Backbone interact. energy: -0.573 local terms energy: -87.894095 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -14.994 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -195.652648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.652648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.682287 (E_RNA) where: Base-Base interactions energy: -107.407 where: short stacking energy: -66.717 Base-Backbone interact. energy: 0.024 local terms energy: -88.298818 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 0.030 (S_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: 479 Temperature: 1.150000 Total energy: -165.019292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.019292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.042795 (E_RNA) where: Base-Base interactions energy: -96.938 where: short stacking energy: -54.857 Base-Backbone interact. energy: -0.296 local terms energy: -67.808280 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -8.023 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -160.286316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.286316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.294975 (E_RNA) where: Base-Base interactions energy: -81.056 where: short stacking energy: -41.777 Base-Backbone interact. energy: -0.141 local terms energy: -79.098533 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -10.402 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -149.310903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.310903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.360721 (E_RNA) where: Base-Base interactions energy: -77.196 where: short stacking energy: -36.670 Base-Backbone interact. energy: -0.145 local terms energy: -72.019687 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -8.696 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -135.192600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.192600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.232045 (E_RNA) where: Base-Base interactions energy: -65.244 where: short stacking energy: -33.363 Base-Backbone interact. energy: -0.337 local terms energy: -69.651235 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -12.419 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -4.295 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -156.902779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.902779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.912595 (E_RNA) where: Base-Base interactions energy: -90.232 where: short stacking energy: -56.804 Base-Backbone interact. energy: 0.065 local terms energy: -66.745367 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -11.689 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -235.458519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.458519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.458519 (E_RNA) where: Base-Base interactions energy: -136.858 where: short stacking energy: -82.003 Base-Backbone interact. energy: 0.271 local terms energy: -98.870811 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -22.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -216.439022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.439022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.439022 (E_RNA) where: Base-Base interactions energy: -121.707 where: short stacking energy: -79.462 Base-Backbone interact. energy: -0.026 local terms energy: -94.705701 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -23.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -188.638725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.638725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.638725 (E_RNA) where: Base-Base interactions energy: -99.781 where: short stacking energy: -58.018 Base-Backbone interact. energy: -0.156 local terms energy: -88.701641 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -14.460 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: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -189.326870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.326870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.326870 (E_RNA) where: Base-Base interactions energy: -99.771 where: short stacking energy: -66.851 Base-Backbone interact. energy: -0.368 local terms energy: -89.187919 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -19.624 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: 480 Temperature: 1.100000 Total energy: -195.595662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.595662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.644006 (E_RNA) where: Base-Base interactions energy: -110.408 where: short stacking energy: -76.306 Base-Backbone interact. energy: -0.068 local terms energy: -85.167400 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -23.270 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -164.331404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.331404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.331404 (E_RNA) where: Base-Base interactions energy: -81.697 where: short stacking energy: -57.602 Base-Backbone interact. energy: -0.325 local terms energy: -82.310220 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -13.140 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: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -153.657180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.657180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.885916 (E_RNA) where: Base-Base interactions energy: -73.936 where: short stacking energy: -46.990 Base-Backbone interact. energy: -0.420 local terms energy: -79.530235 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -1.938 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -138.773984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.773984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.774200 (E_RNA) where: Base-Base interactions energy: -77.596 where: short stacking energy: -47.515 Base-Backbone interact. energy: -0.292 local terms energy: -60.885728 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -7.149 tors. eta vs tors. theta energy: 1.370 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: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -149.049249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.049249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.049249 (E_RNA) where: Base-Base interactions energy: -75.799 where: short stacking energy: -40.829 Base-Backbone interact. energy: -0.523 local terms energy: -72.726571 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -5.239 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: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -138.389810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.389810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.389810 (E_RNA) where: Base-Base interactions energy: -73.935 where: short stacking energy: -46.941 Base-Backbone interact. energy: -0.109 local terms energy: -64.345754 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -5.106 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: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -213.655176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.655176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.658050 (E_RNA) where: Base-Base interactions energy: -122.708 where: short stacking energy: -79.371 Base-Backbone interact. energy: 0.088 local terms energy: -91.038227 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -226.541125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.541125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.558296 (E_RNA) where: Base-Base interactions energy: -132.032 where: short stacking energy: -87.549 Base-Backbone interact. energy: -0.153 local terms energy: -94.373512 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -18.139 Dist. restrs. and SS energy: 0.017 (S_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: 481 Temperature: 1.000000 Total energy: -214.735588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.735588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.755927 (E_RNA) where: Base-Base interactions energy: -116.267 where: short stacking energy: -83.996 Base-Backbone interact. energy: 0.223 local terms energy: -98.712221 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -189.442088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.442088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.453158 (E_RNA) where: Base-Base interactions energy: -105.647 where: short stacking energy: -67.347 Base-Backbone interact. energy: -0.112 local terms energy: -83.694143 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -12.901 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -175.478673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.478673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.685749 (E_RNA) where: Base-Base interactions energy: -95.478 where: short stacking energy: -62.270 Base-Backbone interact. energy: -0.062 local terms energy: -80.144922 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -10.957 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -162.407058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.407058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.407058 (E_RNA) where: Base-Base interactions energy: -87.980 where: short stacking energy: -42.146 Base-Backbone interact. energy: -0.905 local terms energy: -73.521106 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -3.754 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: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -161.507377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.507377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.700412 (E_RNA) where: Base-Base interactions energy: -78.898 where: short stacking energy: -51.433 Base-Backbone interact. energy: -0.256 local terms energy: -82.547203 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -14.661 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -175.837817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.837817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.849990 (E_RNA) where: Base-Base interactions energy: -93.440 where: short stacking energy: -62.865 Base-Backbone interact. energy: -0.285 local terms energy: -82.124732 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -15.974 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -143.854692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.854692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.873604 (E_RNA) where: Base-Base interactions energy: -76.859 where: short stacking energy: -41.087 Base-Backbone interact. energy: -0.118 local terms energy: -66.895993 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -0.595 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -140.862835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.862835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.874965 (E_RNA) where: Base-Base interactions energy: -70.249 where: short stacking energy: -39.386 Base-Backbone interact. energy: -0.508 local terms energy: -70.117464 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -228.826187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.826187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.067450 (E_RNA) where: Base-Base interactions energy: -133.503 where: short stacking energy: -83.822 Base-Backbone interact. energy: -0.017 local terms energy: -95.547601 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -19.409 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -224.915443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.915443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.986682 (E_RNA) where: Base-Base interactions energy: -120.986 where: short stacking energy: -80.519 Base-Backbone interact. energy: -0.117 local terms energy: -103.883091 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -22.367 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -190.477541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.477541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.481351 (E_RNA) where: Base-Base interactions energy: -100.635 where: short stacking energy: -67.481 Base-Backbone interact. energy: -0.672 local terms energy: -89.175187 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -12.598 Dist. restrs. and SS energy: 0.004 (S_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: 482 Temperature: 1.050000 Total energy: -185.491893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.491893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.519660 (E_RNA) where: Base-Base interactions energy: -96.672 where: short stacking energy: -58.239 Base-Backbone interact. energy: -0.024 local terms energy: -88.823530 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -17.214 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -191.539157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.539157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.570520 (E_RNA) where: Base-Base interactions energy: -103.073 where: short stacking energy: -65.236 Base-Backbone interact. energy: -1.001 local terms energy: -87.496805 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -16.170 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -161.436118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.436118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.436118 (E_RNA) where: Base-Base interactions energy: -72.660 where: short stacking energy: -41.800 Base-Backbone interact. energy: -0.323 local terms energy: -88.453392 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -7.215 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: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -167.439582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.439582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.788636 (E_RNA) where: Base-Base interactions energy: -92.890 where: short stacking energy: -63.031 Base-Backbone interact. energy: 0.896 local terms energy: -75.795373 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -10.621 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -13.171 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -157.499551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.499551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.499551 (E_RNA) where: Base-Base interactions energy: -77.688 where: short stacking energy: -41.060 Base-Backbone interact. energy: -0.197 local terms energy: -79.614515 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -6.745 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: 482 Temperature: 1.300000 Total energy: -148.897891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.897891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.025207 (E_RNA) where: Base-Base interactions energy: -76.212 where: short stacking energy: -54.130 Base-Backbone interact. energy: 0.351 local terms energy: -73.163799 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -153.336915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.336915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.336915 (E_RNA) where: Base-Base interactions energy: -78.691 where: short stacking energy: -50.726 Base-Backbone interact. energy: -0.245 local terms energy: -74.400582 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -6.437 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: 483 Temperature: 0.900000 Total energy: -241.571231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.571231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.669211 (E_RNA) where: Base-Base interactions energy: -128.567 where: short stacking energy: -88.868 Base-Backbone interact. energy: -0.206 local terms energy: -112.895932 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -26.640 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -207.728089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.728089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.815454 (E_RNA) where: Base-Base interactions energy: -114.874 where: short stacking energy: -68.458 Base-Backbone interact. energy: -0.157 local terms energy: -92.783571 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -15.728 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -230.109650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.109650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.109650 (E_RNA) where: Base-Base interactions energy: -134.226 where: short stacking energy: -84.098 Base-Backbone interact. energy: 0.094 local terms energy: -95.976999 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -21.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -207.971106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.971106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.234364 (E_RNA) where: Base-Base interactions energy: -119.939 where: short stacking energy: -72.500 Base-Backbone interact. energy: -0.024 local terms energy: -88.271944 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -19.900 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -187.067512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.067512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.085568 (E_RNA) where: Base-Base interactions energy: -102.955 where: short stacking energy: -60.159 Base-Backbone interact. energy: -0.150 local terms energy: -83.980400 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -15.791 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -155.581797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.581797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.657546 (E_RNA) where: Base-Base interactions energy: -80.049 where: short stacking energy: -53.706 Base-Backbone interact. energy: -0.632 local terms energy: -74.976658 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -6.187 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -178.982539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.982539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.999959 (E_RNA) where: Base-Base interactions energy: -96.671 where: short stacking energy: -58.339 Base-Backbone interact. energy: -0.231 local terms energy: -82.098405 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -14.033 Dist. restrs. and SS energy: 0.017 (S_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: 483 Temperature: 1.250000 Total energy: -152.804373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.804373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.804373 (E_RNA) where: Base-Base interactions energy: -85.897 where: short stacking energy: -48.032 Base-Backbone interact. energy: -0.122 local terms energy: -66.785632 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -4.928 tors. eta vs tors. theta energy: -6.865 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -147.045975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.045975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.045975 (E_RNA) where: Base-Base interactions energy: -78.170 where: short stacking energy: -50.178 Base-Backbone interact. energy: -0.292 local terms energy: -68.583997 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -3.895 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: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -139.914728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.914728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.985495 (E_RNA) where: Base-Base interactions energy: -65.385 where: short stacking energy: -32.863 Base-Backbone interact. energy: -0.306 local terms energy: -74.294866 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -5.928 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/G15.11-40-17630580_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -237.399026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.399026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.399026 (E_RNA) where: Base-Base interactions energy: -133.583 where: short stacking energy: -93.626 Base-Backbone interact. energy: -0.086 local terms energy: -103.729879 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -26.844 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: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -219.838694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.838694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.868989 (E_RNA) where: Base-Base interactions energy: -125.163 where: short stacking energy: -81.497 Base-Backbone interact. energy: -0.139 local terms energy: -94.566904 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -20.664 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -221.249058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.249058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.288921 (E_RNA) where: Base-Base interactions energy: -125.589 where: short stacking energy: -77.516 Base-Backbone interact. energy: -0.172 local terms energy: -95.528118 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -24.941 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -205.108708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.108708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.123927 (E_RNA) where: Base-Base interactions energy: -114.736 where: short stacking energy: -70.570 Base-Backbone interact. energy: -0.266 local terms energy: -90.121485 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -15.386 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -179.043212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.043212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.070272 (E_RNA) where: Base-Base interactions energy: -96.291 where: short stacking energy: -63.278 Base-Backbone interact. energy: -0.321 local terms energy: -82.457938 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -13.390 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -171.924041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.924041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.924041 (E_RNA) where: Base-Base interactions energy: -92.525 where: short stacking energy: -57.260 Base-Backbone interact. energy: 0.277 local terms energy: -79.676711 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -11.322 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: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -161.255676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.255676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.255676 (E_RNA) where: Base-Base interactions energy: -83.825 where: short stacking energy: -49.519 Base-Backbone interact. energy: -0.338 local terms energy: -77.092011 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -11.034 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: 484 Temperature: 1.250000 Total energy: -139.181502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.181502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.444352 (E_RNA) where: Base-Base interactions energy: -75.277 where: short stacking energy: -46.026 Base-Backbone interact. energy: -0.185 local terms energy: -63.982597 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -6.023 tors. eta vs tors. theta energy: 0.260 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -146.201397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.201397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.201397 (E_RNA) where: Base-Base interactions energy: -80.331 where: short stacking energy: -39.041 Base-Backbone interact. energy: -0.088 local terms energy: -65.782955 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -9.525 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: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -130.468752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.468752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.468752 (E_RNA) where: Base-Base interactions energy: -58.878 where: short stacking energy: -31.661 Base-Backbone interact. energy: -0.321 local terms energy: -71.269903 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -1.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -245.214824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.214824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.346867 (E_RNA) where: Base-Base interactions energy: -140.177 where: short stacking energy: -97.962 Base-Backbone interact. energy: -0.011 local terms energy: -105.158720 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -228.614482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.614482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.691924 (E_RNA) where: Base-Base interactions energy: -126.033 where: short stacking energy: -85.018 Base-Backbone interact. energy: 0.667 local terms energy: -103.325914 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -21.349 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -203.996336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.996336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.050045 (E_RNA) where: Base-Base interactions energy: -107.253 where: short stacking energy: -65.004 Base-Backbone interact. energy: -0.183 local terms energy: -96.613114 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -19.814 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -190.860699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.860699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.860699 (E_RNA) where: Base-Base interactions energy: -101.531 where: short stacking energy: -64.611 Base-Backbone interact. energy: -0.096 local terms energy: -89.233623 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -15.546 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: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -177.808253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.808253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.808253 (E_RNA) where: Base-Base interactions energy: -90.702 where: short stacking energy: -52.136 Base-Backbone interact. energy: -0.073 local terms energy: -87.033595 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -9.849 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -173.512077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.512077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.512077 (E_RNA) where: Base-Base interactions energy: -91.570 where: short stacking energy: -49.353 Base-Backbone interact. energy: 1.645 local terms energy: -83.586806 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -5.906 tors. eta vs tors. theta energy: -14.845 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: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -158.338184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.338184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.414631 (E_RNA) where: Base-Base interactions energy: -82.059 where: short stacking energy: -56.319 Base-Backbone interact. energy: -0.042 local terms energy: -76.314137 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -6.071 tors. eta vs tors. theta energy: -13.017 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -166.457229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.457229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.457229 (E_RNA) where: Base-Base interactions energy: -86.503 where: short stacking energy: -46.722 Base-Backbone interact. energy: -0.158 local terms energy: -79.796496 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -5.513 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: 485 Temperature: 1.300000 Total energy: -147.040207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.040207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.040207 (E_RNA) where: Base-Base interactions energy: -72.876 where: short stacking energy: -45.163 Base-Backbone interact. energy: -0.092 local terms energy: -74.072031 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -10.020 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: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -146.203855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.203855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.203855 (E_RNA) where: Base-Base interactions energy: -75.608 where: short stacking energy: -43.522 Base-Backbone interact. energy: -0.245 local terms energy: -70.350244 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -8.383 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -234.094673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.094673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.107883 (E_RNA) where: Base-Base interactions energy: -130.856 where: short stacking energy: -87.957 Base-Backbone interact. energy: -0.111 local terms energy: -103.141382 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -22.050 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -220.063702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.063702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.063702 (E_RNA) where: Base-Base interactions energy: -114.525 where: short stacking energy: -85.119 Base-Backbone interact. energy: -0.034 local terms energy: -105.504757 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -26.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -193.689823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.689823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.691088 (E_RNA) where: Base-Base interactions energy: -106.112 where: short stacking energy: -68.793 Base-Backbone interact. energy: -0.099 local terms energy: -87.480530 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -9.465 Dist. restrs. and SS energy: 0.001 (S_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: 486 Temperature: 1.050000 Total energy: -188.513135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.513135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.536576 (E_RNA) where: Base-Base interactions energy: -96.172 where: short stacking energy: -67.015 Base-Backbone interact. energy: -0.132 local terms energy: -92.232483 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -14.379 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -197.165655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.165655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.165655 (E_RNA) where: Base-Base interactions energy: -104.914 where: short stacking energy: -66.699 Base-Backbone interact. energy: -0.100 local terms energy: -92.152094 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -16.835 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: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -167.677351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.677351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.677351 (E_RNA) where: Base-Base interactions energy: -92.854 where: short stacking energy: -55.198 Base-Backbone interact. energy: -0.367 local terms energy: -74.456894 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -8.059 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: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -165.630345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.630345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.741350 (E_RNA) where: Base-Base interactions energy: -89.147 where: short stacking energy: -53.629 Base-Backbone interact. energy: -0.121 local terms energy: -76.473948 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -9.321 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -156.640637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.640637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.728765 (E_RNA) where: Base-Base interactions energy: -81.149 where: short stacking energy: -51.572 Base-Backbone interact. energy: 0.883 local terms energy: -76.463020 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -12.289 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -139.704728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.704728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.807267 (E_RNA) where: Base-Base interactions energy: -79.909 where: short stacking energy: -42.724 Base-Backbone interact. energy: -0.222 local terms energy: -59.675528 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -0.694 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -135.710417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.710417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.937834 (E_RNA) where: Base-Base interactions energy: -67.219 where: short stacking energy: -41.602 Base-Backbone interact. energy: -0.256 local terms energy: -68.462705 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -5.306 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -241.464259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.464259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.517303 (E_RNA) where: Base-Base interactions energy: -132.064 where: short stacking energy: -86.809 Base-Backbone interact. energy: -0.453 local terms energy: -109.000889 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -27.719 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -220.435807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.435807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.547797 (E_RNA) where: Base-Base interactions energy: -118.383 where: short stacking energy: -75.805 Base-Backbone interact. energy: 0.643 local terms energy: -102.807745 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -15.775 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -234.164243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.164243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.164243 (E_RNA) where: Base-Base interactions energy: -126.149 where: short stacking energy: -81.299 Base-Backbone interact. energy: -0.007 local terms energy: -108.008959 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -26.019 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: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -183.930452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.930452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.941544 (E_RNA) where: Base-Base interactions energy: -94.202 where: short stacking energy: -64.304 Base-Backbone interact. energy: -0.062 local terms energy: -89.678251 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -13.468 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -185.935603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.935603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.962618 (E_RNA) where: Base-Base interactions energy: -96.608 where: short stacking energy: -67.369 Base-Backbone interact. energy: -0.047 local terms energy: -89.307836 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -172.599985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.599985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.599985 (E_RNA) where: Base-Base interactions energy: -89.784 where: short stacking energy: -46.552 Base-Backbone interact. energy: -0.167 local terms energy: -82.649218 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -10.323 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: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -147.059243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.059243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.074021 (E_RNA) where: Base-Base interactions energy: -72.520 where: short stacking energy: -45.084 Base-Backbone interact. energy: 0.609 local terms energy: -75.163160 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -9.829 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -163.121296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.121296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.121296 (E_RNA) where: Base-Base interactions energy: -80.944 where: short stacking energy: -42.389 Base-Backbone interact. energy: -0.289 local terms energy: -81.887771 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -8.486 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: 487 Temperature: 1.300000 Total energy: -146.223427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.223427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.223427 (E_RNA) where: Base-Base interactions energy: -69.645 where: short stacking energy: -40.376 Base-Backbone interact. energy: -0.204 local terms energy: -76.373941 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -6.751 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: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -129.423053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.423053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.429663 (E_RNA) where: Base-Base interactions energy: -56.940 where: short stacking energy: -28.771 Base-Backbone interact. energy: -0.426 local terms energy: -72.064091 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -3.051 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE